Acta Cryst E

A second monoclinic polymorph of ferrocenecarboxaldehyde The asymmetric unit of the title compound contains two crystallographically independent ferrocenecarboxaldehyde mol­ecules. In the crystal, C—H⋯O hydrogen bonds link the mol­ecules into infinite chains along the b-axis direction. The hydrogen bonding, π–π, C—H⋯π(ring) and van der Waals inter­actions are the dominant inter­actions in the crystal packing.

Lasri et al.: A second monoclinic polymorph of ferrocenecarboxaldehyde #Ferrocenecarboxaldehyde #CrystalStructure #HydrogenBond ... #IUCr https://journals.iucr.org/paper?S205698902600229X

Crystal structures of the homologues diethyl and dimethyl (10H-indeno­[1,2-b]quinoxalin-11-yl)phospho­nate: use of non-spherical scattering factors The tetra­cyclic ring systems of the two title structures are essentially planar. Mol­ecules are linked by hydrogen bonds N—H⋯O&z-dbnd;P, forming rings of graph set R22(12).

Eldeken et al.: Crystal structures of the homologues diethyl and dimethyl (10H-indeno­[1,2-b]quinoxalin-11-yl)phospho­nate: use of non-spherical scattering factors #CrystalStructure #Indenoquinoxaline #Phosphonate ... #IUCr https://journals.iucr.org/paper?S2056989026001842

Crystal structure of a π-conjugated N-donor ligand-bridged anionic bis­muth(III) iodide one-dimensional coordination polymer A π-conjugated N-donor ligand links μ2-iodido-bridged dinuclear [Bi2I8]2− units to afford a rare one-dimensional anionic iodido­bis­muth(III) coordination polymer, which was synthesized and structurally characterized by single-crystal X-ray diffraction.

Takahashi et al.: Crystal structure of a π-conjugated N-donor ligand-bridged anionic bis­muth(III) iodide one-dimensional coordination polymer #CrystalStructure #BismuthIodide #CoordinationPolymer ... #IUCr https://journals.iucr.org/paper?S2056989026001362

Syntheses and structures of bis(2-amino­py­rimi­dine-κN1)di­chlorido­zinc(II) (ortho­rhom­bic polymorph) and bis(2-am­ino­py­rimi­dine-κN1)di­iodido­zinc(II) The crystal structures of ZnCl2(C4H5N3)2 (second polymorph) and ZnI2(C4H5N3)2 were determined. Both are built up from discrete tetra­hedral complexes that are connected via inter­molecular hydrogen bonds.

Näther and Bhosekar: Syntheses and structures of bis(2-amino­py­rimi­dine-κN1)di­chlorido­zinc(II) (ortho­rhom­bic polymorph) and bis(2-am­ino­py­rimi­dine-κN1)di­iodido­zinc(II) #DiscreteComplexes ... #IUCr https://journals.iucr.org/paper?S2056989026001878

Crystal structure of tetra­kis­(imidazolium) hexa­kis­(imidazole-κN)cobalt(II) bis­(benzene-1,3,5-tri­carboxyl­ate) dihydrate The structure of a a hexa­kis­(imidazole)­cobalt(II) bis­(benzene-1,3,5-tri­carboxyl­ate) tetra­(imidazole-1-ium) dihydrate compound was determined by single-crystal X-ray diffraction.

Velazquez Garcia et al.: Crystal structure of tetra­kis­(imidazolium) hexa­kis­(imidazole-κN)cobalt(II) bis­(benzene-1,3,5-tri­carboxyl­ate) dihydrate #CrystalStructure #Imidazol1Ium #HexakisImidazoleCobalt ... #IUCr https://journals.iucr.org/paper?S2056989026001660

Synthesis, crystal structure and Hirshfeld surface analysis of bis­(2-amino-1,3,4-thia­diazol-3-ium) diaqua­dichlorido(propanedioato-κ2O1,O3)manganate(II) In the complex anion of the title salt, the central MnII atom adopts a distorted octa­hedral coordination environment, defined by two aqua, two chlorido, and one bidentate malonato ligand. The thia­diazole ligands are protonated and linked to the anion through various hydrogen-bonding inter­actions.

Nuralieva et al.: Synthesis, crystal structure and Hirshfeld surface analysis of bis­(2-amino-1,3,4-thia­diazol-3-ium) diaqua­dichlorido(propanedioato-κ2O1,O3)manganate(II) #MalonatoLigand #ManganeseIIComplex ... #IUCr https://journals.iucr.org/paper?S205698902600112X

Synthesis and structure of a binuclear calcium nitrate coordination complex with bridging zwitterionic nicotinic acid The crystal structure of [Ca2(C6H5NO2)2(H2O)2(NO3)2] reveals an eight-coordinate distorted dodeca­hedral CaII center with mixed ligands. A Hirshfeld surface analysis elucidated the inter­molecular inter­actions consolidating the crystal.

Burkitbaeva et al.: Synthesis and structure of a binuclear calcium nitrate coordination complex with bridging zwitterionic nicotinic acid #CrystalStructure #Calcium #NicotinicAcid ... #IUCr https://journals.iucr.org/paper?S2056989026001271

Crystal structures of an azo­benzene-bridged aza-18-crown-6 cryptand and a sodium complex thereof The single-crystal X-ray diffraction structures of an azo­benzene-bridged aza-18-crown-6 cryptand and its sodium complex are reported.

Schwab and Kreidt: Crystal structures of an azo­benzene-bridged aza-18-crown-6 cryptand and a sodium complex thereof #CrystalStructure #HirshfeldSurfaceAnalysis #Sodium ... #IUCr https://journals.iucr.org/paper?S2056989026001234

Syntheses and structures of N-(2-fluoro­phen­yl)-2-oxo-2H-chromene-3-carboxamide and N-[4-(methyl­sulfon­yl)phen­yl]-2-oxo-2H-chromene-3-carboxamide Two 2-oxo-2H-chromene derivatives were synthesized by acid–aniline coupling reactions. These two compounds were subjected to SXRD and Hirshfeld surface analysis to explore their inter­molecular inter­actions.

Sunithakumari et al.: Syntheses and structures of N-(2-fluoro­phen­yl)-2-oxo-2H-chromene-3-carboxamide and N-[4-(methyl­sulfon­yl)phen­yl]-2-oxo-2H-chromene-3-carboxamide #HirshfeldSurfaceAnalysis #Oxo2HChromene ... #IUCr https://journals.iucr.org/paper?S2056989026001180

A second ortho­rhom­bic polymorph of 4-{[(1E,2E)-3-(4-meth­oxy­phen­yl)prop-2-en-1-yl­idene]amino}-1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H)-one A second ortho­rhom­bic polymorph of the title Schiff base crystallizes in space group Pna21, compared to Pbca for the first polymorph. The difference in the structure of the two polymorphs resides in the orientation of the 4-meth­oxy moiety of the (4-meth­oxy­phen­yl)allyl­idene unit.

Shankar et al.: A second ortho­rhom­bic polymorph of 4-{[(1E,2E)-3-(4-meth­oxy­phen­yl)prop-2-en-1-yl­idene]amino}-1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H)-one #CrystalStructure #Aminoantipyrine #Acrylaldehyde ... #IUCr https://journals.iucr.org/paper?S2056989026001039

Syntheses and crystal structures of catena-poly[[di­iodido­zinc(II)]-μ-2,3-di­methyl­pyrazine-κ2N1:N4] and aqua­(2,3-di­methyl­pyrazine-κN)di­iodidozinc(II)–2,3-di­methyl­pyrazine–water (2/1/1) The syntheses and structures of [ZnI2(C6H8N2)]n and [ZnI2(C6H8N2)(H2O)]·0.5C6H8N2·0.5H2O are reported (C6H8N2 = 2,3-di­methyl­pyrazine). In the first compound, the Zn2+ cations are connected by the 2,3-di­methyl­pyrazine ligands into helical chains, whereas in the second discrete complexes are observed that are arranged in such a way that cavities are formed, in which additional water and 2,3-di­methyl­pyrazine mol­ecules are incorporated.

Näther and Bhosekar: Syntheses and crystal structures of catena-poly[[di­iodido­zinc(II)]-μ-2,3-di­methyl­pyrazine-κ2N1:N4] and aqua­(2,3-di­methyl­pyrazine-κN)di­iodidozinc(II)–2,3-di­methyl­pyrazine–water (2/1/1) ... #IUCr https://journals.iucr.org/paper?S2056989026001088

New polymorph of 2,6-di­methyl­phenol The monoclinic and ortho­rhom­bic polymorphs of 2,6-di­methyl­phenol are constituted of very similar hy­dro­gen-bonded chains, but the packing of the chains differs significantly.

Slaats and Lutz: New polymorph of 2,6-di­methyl­phenol #Polymorphism #HydrogenBonding #FingerprintPlots ... #IUCr https://journals.iucr.org/paper?S2056989026000605

Synthesis and structure of (7aRS)-4-chloro-6-(4-methyl­phen­yl)-6,7,7a,8-tetra­hydro-5H-indeno­[5,6-b]furan-5-one, a fused-ring system arising from a new variant of the IMDAV reaction The asymmetric unit of the title com­pound contains two mol­ecules. In the crystal, C—H⋯O and C—H⋯Cl hy­dro­gen bonds link the mol­ecules into two-dimensional networks, enclosing R33(19), R22(18) and R22(14) ring motifs. C—H⋯π inter­actions help to consolidate the packing.

Alekseeva et al.: Synthesis and structure of (7aRS)-4-chloro-6-(4-methyl­phen­yl)-6,7,7a,8-tetra­hydro-5H-indeno­[5,6-b]furan-5-one, a fused-ring system arising from a new variant of the IMDAV reaction #IMDAV ... #IUCr https://journals.iucr.org/paper?S2056989026000629

Synthesis and structure of 2-amino-4-nitro-1H-imidazol-3-ium chloride Single crystals of 2-amino-4-nitro­imidazole hydro­chloride were synthesized by slow evaporation and characterized by X-ray diffraction. The crystal structure features a planar imidazolium cation and a chloride anion, forming a three-dimensional supra­molecular network via N—H⋯Cl and N—H⋯O hydrogen bonds.

Yuan et al.: Synthesis and structure of 2-amino-4-nitro-1H-imidazol-3-ium chloride #CrystalStructure #Amino4NitroimidazoleHydrochloride #HydrogenBonding ... #IUCr https://journals.iucr.org/paper?S2056989025011399

ZnPCl7: a compositionally and structurally unprecedented metal–phospho­rus halide The reaction of ZnCl2 with PCl5 in a 1:1 molar ratio at 623 K produced single crystals of ZnPCl7, which crystallizes in the ortho­rhom­bic space group Ama2. Its extended structure features isolated [PCl4]+ tetra­hedra and one-dimensional chains of corner-sharing ZnCl2Cl2/2 tetra­hedra.

Seo and Hong: ZnPCl7: a compositionally and structurally unprecedented metal–phospho­rus halide #CrystalStructure #ZincPhosphorusChloride #ZincIIChloride ... #IUCr https://journals.iucr.org/paper?S2056989026000174

Synthesis and structure of {methyl (Z)-2-[4-(di­meth­yl­amino)­benzyl­idene]hydrazine-1-carbodi­thio­ate-κ2N2,S}bis­(tri­phenyl­phosphine-κP)copper(I) nitrate carbon tetra­chloride monosolvate In the title compound, the carbon tetra­chloride solvent mol­ecule is presumed to have originated as an impurity in the chloro­form solvent used. In the extended structure, the cation and anion are linked by an N—H⋯O hydrogen bond. Along with electrostatic forces, C—H⋯N, C—H⋯S and C—H⋯O hydrogen bonds help to consolidate the crystal packing.

M​uthirakalayil Abraham et al.: Synthesis and structure of {methyl (Z)-2-[4-(di­meth­yl­amino)­benzyl­idene]hydrazine-1-carbodi­thio­ate-κ2N2,S}bis­(tri­phenyl­phosphine-κP)copper(I... #IUCr https://journals.iucr.org/paper?S2056989026000228

Syntheses, crystal structures and Hirshfeld surface analyses of (E)-1-[2,2-di­chloro-1-(2,3-di­meth­oxyphen­yl)ethen-1-yl]-2-phenyl­diazene and (E)-1-(4-chloro­phen­yl)-2-[2,2-di­chloro-1-(2,3-di­meth­oxy­phen­yl)ethen-1-yl]diazene The crystal structures and Hirshfeld surface analyses of two similar azo compounds are reported. In the first, the mol­ecules form layers parallel to the (010) plane through C—H⋯π and C—Cl⋯π inter­actions and van der Waals inter­actions between these layers consolidate the packing. In the other, the mol­ecules are connected by C—H⋯O and C—H⋯Cl hydrogen bonds, forming a three-dimensional network. C—Cl⋯π inter­actions also contribute to the packing.

Shikhaliyev et al.: Syntheses, crystal structures and Hirshfeld surface analyses of (E)-1-[2,2-di­chloro-1-(2,3-di­meth­oxyphen­yl)ethen-1-yl]-2-phenyl­diazene and (E)-1-(4-chloro­... #IUCr https://journals.iucr.org/paper?S2056989026000137

Crystal structure and Hirshfeld surface analysis of 1-(2-chloro­acet­yl)-3-methyl-2,6-bis­(4-methylphen­yl)piperidin-4-one In the title compound, the crystal packing features C—H⋯Cl hydrogen bonds, which form R22(12) graph-set motifs.

D​ivyabharathi et al.: Crystal structure and Hirshfeld surface analysis of 1-(2-chloro­acet­yl)-3-methyl-2,6-bis­(4-methylphen­yl)piperidin-4-one #HirshfeldSurfaceAnalysis #IntermolecularHydrogenBonds ... #IUCr https://journals.iucr.org/paper?S2056989026000083

Crystal structure of tris­[4-(3,4-di­meth­oxy­thio­phen-2-yl)phen­yl]amine The crystal structure of tris­[4-(3,4-di­meth­oxy­thio­phen-2-yl)phen­yl]amine (DMOT-TPA) was determined by X-ray diffraction. The central nitro­gen atom is non-pyramidal, with the three para-phenyl­ene rings in a propeller arrangement. The thio­phene rings are twisted by ca. 25–29° relative to the phenyl­ene rings, forming a distorted π-conjugated framework. In the crystal, C—H⋯π inter­actions link mol­ecules into two-dimensional sheets and a three-dimensional network.

Yano et al.: Crystal structure of tris­[4-(3,4-di­meth­oxy­thio­phen-2-yl)phen­yl]amine #CrystalStructure #InfraredAbsorptionDye #OneElectronOxidation ... #IUCr https://journals.iucr.org/paper?S2056989026000058

Synthesis and crystal structure of HDAC6 selective inhibitor of N-hy­droxy-4-{2-[(2-hy­droxy­eth­yl)(phen­yl)amino]-2-oxoeth­yl}benzamide monohydrate (HPOB·H2O) The crystal structure of the title compound N-hy­droxy-4-{2-[(2-hy­droxy­eth­yl)(phen­yl)amino]-2-oxoeth­yl}benzamide monohydrate (HPOB·H2O) is reported.

Cervantes et al.: Synthesis and crystal structure of HDAC6 selective inhibitor of N-hy­droxy-4-{2-[(2-hy­droxy­eth­yl)(phen­yl)amino]-2-oxoeth­yl}benzamide monohydrate (HPOB·H2O)... #IUCr https://journals.iucr.org/paper?S2056989025010989

The crystal structure of tetra­kis­(5-phenyl-1H-imidazole-κN3)zinc(II) dinitrate In the title compound, the central zinc(II) ion coordinated by four 5-phenyl­imidazole ligands, with two nitrate anions providing charge balance·In the crystal, the nitrate ions occupy the voids formed by the [Zn(C9H8N2)4]2+ cations and function as counter-ions. The nitrate oxygen atoms participate in weak N—H⋯O hydrogen-bonding inter­actions.

Nomampondo Penelope Magwa: The crystal structure of tetra­kis­(5-phenyl-1H-imidazole-κN3)zinc(II) dinitrate #Phenyl1HImidazole #ZnComplex #CrystalStructure ... #IUCr https://journals.iucr.org/paper?S2056989025010874

Synthesis and crystal structure of Sr2Cu(OH)4[B(OH)4]2 The isotypic strontium analogue of the mineral henmilite, Sr2Cu(OH)4[B(OH)4]2, displays a quasi two-dimensional spin system with CuII ions.

Kunisawa et al.: Synthesis and crystal structure of Sr2Cu(OH)4[B(OH)4]2 #CrystalStructure #Inorganic #Hydroxyborate ... #IUCr https://journals.iucr.org/paper?S2056989025011491

Crystal structure of trans-bis­(7-benzyl-1,3-dimethyl-3,7-di­hydro-1H-purine-2,6-dione)dichloridopalladium(II) hemihydrate The crystal structure of a new complex between the theophylline ligand and palladium has been elucidated.

Kaikake et al.: Crystal structure of trans-bis­(7-benzyl-1,3-dimethyl-3,7-di­hydro-1H-purine-2,6-dione)dichloridopalladium(II) hemihydrate #CrystalStructure #Palladium #Benzyltheophylline ... #IUCr https://journals.iucr.org/paper?S205698902501117X

Different inter­molecular inter­actions in solvated and unsolvated isatin-based di­thio­carbazate imine derivatives The crystal structures of a solvated and an unsolvated di­thio­carbazate imine derivatives are compared and contrasted.

M​cKay et al.: Different inter­molecular inter­actions in solvated and unsolvated isatin-based di­thio­carbazate imine derivatives #CrystalStructure #Isatin #HydrogenBonding ... #IUCr https://journals.iucr.org/paper?S2056989025011028

Crystal structure and Hirshfeld surface analysis of 3-(3,5-di­meth­oxy­phen­yl)-5-[6-(1H-pyrazol-1-yl)pyridin-2-yl]-1H-1,2,4-triazole The title asymmetric biazolpyridine crystallizes in the triclinic space group P1 with two independent mol­ecules in the asymmetric unit. Structural and Hirshfeld surface analysis revealed key non-covalent inter­actions such as C—H⋯N/C/O and π–π stacking, which consolidate the crystal structure.

Seredyuk et al.: Crystal structure and Hirshfeld surface analysis of 3-(3,5-di­meth­oxy­phen­yl)-5-[6-(1H-pyrazol-1-yl)pyridin-2-yl]-1H-1,2,4-triazole #CrystalStructure #TridentateLigands #Triazole ... #IUCr https://journals.iucr.org/paper?S2056989025010977

Crystal structure and Hirshfeld surface analysis of (2Z)-4-oxo-4-{phen­yl[(2E)-3-phenyl­prop-2-en-1-yl]amino}­but-2-enoic acid In the crystal, C—H⋯O hydrogen bonds link the mol­ecular pairs to form dimers with an R22(16) ring motif. Additionally, ribbons are formed along the [101] direction by C—H⋯π inter­actions. van der Waals inter­actions between the ribbons contribute to the cohesion of the mol­ecular packing.

Alekseeva et al.: Crystal structure and Hirshfeld surface analysis of (2Z)-4-oxo-4-{phen­yl[(2E)-3-phenyl­prop-2-en-1-yl]amino}­but-2-enoic acid #CrystalStructure #HydrogenBonds #Dimers ... #IUCr https://journals.iucr.org/paper?S2056989025010746

Crystal structure and near-infrared emission of trans-di­chlorido­(di­meth­oxy­phenyl­phosphine)[4,4′,4′′-tris­(meth­oxy­carbon­yl)-2,2′:6′,2′′-terpyridine]­ruthenium(II) monohydrate In the title RuII complex, a meridionally bound 4,4′,4′′-tris­(meth­oxy­carbon­yl)terpyridine and a di­meth­oxy­phenyl­phosphine ligand define a distorted trans-RuN3PCl2 octa­hedral coordination environment, and water mol­ecules of crystallization bridge pairs of complex mol­ecules into discrete hydrogen-bonded dimers.

Kinoshita and Segawa: Crystal structure and near-infrared emission of trans-di­chlorido­(di­meth­oxy­phenyl­phosphine)[4,4′,4′′-tris­(meth­oxy­carbon­yl)-2,2′:6′,2′′-terpyridine]­ruthenium(II) monohydrate ... #IUCr https://journals.iucr.org/paper?S2056989025010862

Synthesis, crystal structure and DFT study of carbon­yl[3-(dibenzo[b,d]thio­phen-4-yl)-6-(pyridin-2-yl-κN)pyridazine-κN1]bis­(tri­methyl­phosphane)iron(0) The title compound [Fe(C21H13N3S)(CO)(PMe3)2] exhibits a square-pyramidal geometry, distinct from the trigonal–bipyramidal geometry in [Fe(C21H13N3S)(CO)3], due to the σ-donating properties of the two tri­methyl­phosphane ligands. An increase in π-back-donation from the electron-rich iron center to the pyridazine moiety was also confirmed.

Futaki et al.: Synthesis, crystal structure and DFT study of carbon­yl[3-(dibenzo[b,d]thio­phen-4-yl)-6-(pyridin-2-yl-κN)pyridazine-κN1]bis­(tri­methyl­phosphane)iron(0) #CrystalStructure #Iron0Complex #Pyridazine ... #IUCr https://journals.iucr.org/paper?S2056989025010953

Consistent supra­molecular motif of C(7) O—H⋯O hydrogen-bonded chains and different local symmetries in three iso­indole-4-carb­oxy­lic acid derivatives The title compounds exhibit a consistent pattern of inter­molecular O—H⋯O hydrogen bonds, forming a C(7) zigzag chain propagating in the [010] direction in each case.

Alekseeva et al.: Consistent supra­molecular motif of C(7) O—H⋯O hydrogen-bonded chains and different local symmetries in three iso­indole-4-carb­oxy­lic acid derivatives #CrystalStructure #HydrogenBonds #ZigzagChains ... #IUCr https://journals.iucr.org/paper?S2056989025010709

Structure of racemic calcium 5-methyl­tetra­hydrofolate trihydrate from synchrotron powder diffraction data and density functional theory The crystal structure of racemic calcium 5-methyl­tetra­hydro­folate trihydrate has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory techniques.

Salazar and Kaduk: Structure of racemic calcium 5-methyl­tetra­hydrofolate trihydrate from synchrotron powder diffraction data and density functional theory #PowderDiffraction #MethyltetrahydrofolateCalcium #Metafolin ... #IUCr https://journals.iucr.org/paper?S2056989025010515