Crystal structure of bis­(2-bromo­ethyl­ammonium) hexa­bromido­stannate(IV)

Bis(2-bromo­ethanamminium) hexa­bromido­stannate(IV) is a hybrid tin perovskite with 0D topology due to the presence of isolated octa­hedral [SnBr₆]^2– anions.

Synthesis and crystal structure of bis­[μ₂-7-({bis­[(pyridin-2-yl)meth­yl]amino-κ³N,N′,N′′}meth­yl)-5-chloro­quinolin-8-olato-κ²N,O]dizinc(II) bis­(perchlorate) aceto­nitrile monosolvate

The title compound is a centrosymmetric cationic dinuclear zinc(II) complex with two penta­dentate ligand containing quinolin-8-olato and bis­(pyridin-2-ylmeth­yl)amine groups, two perchlorate counter-ions and one aceto­nitrile solvate mol­ecule. The Zn^II atom adopts a distorted octa­hedral geometry and coordinates the O atom and the N atom of the quinolin-8-olato group and three N atom of the bis­(pyridin-2-ylmeth­yl)amine group in a ligand, and the O atom in an adjacent ligand generated by an inversion operation. In the crystal, the cationic dinuclear complex mol­ecules and perchlorates are linked by C—H⋯Cl and C—H⋯O hydrogen bonds to form a three-dimensional network.

Crystal structure and Hirshfeld surface analysis of [FeCl₄(LH)₂] (LH = 1H-imidazo[4,5-b]pyridin-4-ium)

The crystal structure of the complex tetra­chlorido­bis­(1H-imidazo[4,5-b]pyridin-4-ium-κN³)iron(II) has been determined. The compound crystallizes in the monoclinic system and shows an octa­hedral coordination environment around the Fe centre.

Consistent supra­molecular motifs and different local symmetries in the structures of 2-amino-5-(4-fluoro­phen­yl)-1,3-thia­zole-4-carbaldehyde and 2-amino-5-(4-chloro­phen­yl)-1,3-thia­zole-4-carbaldehyde

The title compounds have different local symmetries but a consistent supra­molecular motif of zigzag supra­molecular ribbons propagating along the [100] direction linked by N—H⋯N and N—H⋯O hydrogen bonds. Various weak inter­actions consolidate both structures.

Synthesis and structure of N-(perfluoro­phen­yl)isonicotinamide

The title compound crystallizes with two independent mol­ecules in the asymmetric unit, which are connected into chains by N—H⋯O hydrogen bonds.

Synthesis and crystal structure of 5,17-di­amino-11-tert-butyl-25,26,27,28-tetra­prop­oxy-23-[(tri­phenyl­meth­yl)amino]­calix[4]arene di­chloro­methane monosolvate

5,17-Di­amino-11-tert-butyl-25,26,27,28-tetra­prop­oxy-23-[(tri­phenyl­meth­yl)amino]­calix[4]arene crystallizes as a di­chloro­methane monosolvate and represents a calixarene with a pinched cone shape.

Synthesis, crystal structure and Hirshfeld surface of bis­(acetato-κ²O,O′)(2-benzyl-1H-benzimidazole-κN³)copper(II)

The copper(II) complex bis­(acetato-κ²O,O′)(2-(phenyl­meth­yl)-1H-benzimidazol­yl)copper(II) crystallizes in the monoclinic space group P2₁/n with the Cu²⁺ ion exhibiting a distorted octa­hedral geometry. The crystal packing features N—H⋯O and C—H⋯π inter­actions.

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.

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.

Crystal structure and Hirshfeld surface analysis of 2-oxo-4-phenyl-2,5,6,7,8,9-hexa­hydro-1H-cyclohepta­[b]pyridine-3-carbo­nitrile

The two mol­ecules in the asymmetric unit of the title compound, C₁₇H₁₆N₂O, have a structural overlap with a root-mean-square deviation of 1.11 Å.

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 Ru^II 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.

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.

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.

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.

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.

Synthesis, crystal structure, Hirshfeld surface and DFT analysis of bis­(4-oxo-4-phenyl­but-2-en-2-olato-κ²O,O′)copper(II)

Bis(4-phenyl­butan-2-one-κ²O,O′)copper(II) (P2₁/n) features an almost ideal square-planar CuO₄ core and forms offset chains along [011] consolidated by π–π, weak π–metal and C—H⋯O contacts. Hirshfeld analysis shows dominant H⋯H contacts (54.8%); DFT (UB3LYP, ECP on Cu) gives HOMO/LUMO = −6.19/−1.83 eV (ΔE = 4.36 eV), consistent with mixed MLCT/ligand-centered transitions and high electronic stability.

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.

Crystal structure and computational analysis of tetra­kis­(aceto­nitrile)­bis­(nona­fluoro-tert-butanolato)titanium(III) complex as a salt of the weakly coordinating [Al{OC(CF₃)₃}₄]⁻ anion

The crystal structure of the first complex of titanium(III) with aceto­nitrile and perfluorinated tert-butoxide ligands crystallizes in space group P1 with the titanium(III) atoms coordinated octa­hedrally by four aceto­nitrile mol­ecules and two perfluorinated tert-butoxide anions.

Synthesis, crystal structure and Hirshfeld surface analysis of bis­(1H-benzimidazole-κN³)bis­(benzimidazole-2-carboxyl­ato-κ²N³,O)cobalt(II)

The cobalt(II) complex, [C₃₀H₂₂CoN₈O₄], crystallizes in the monoclinic space group P2₁/c, with the Co⁺² ion adopting an octa­hedral coordination environment. The crystal structure features N—H⋯O hydrogen bonds and C—H⋯π contacts forming a chain along [011]. Hirshfeld surface analysis indicates that H⋯C/C⋯H and H⋯H contacts dominate the inter­molecular inter­actions.

Crystal structure of poly[μ-diphen­yl(pyridin-4-yl)phosphane-κ²N:P-μ-tri­fluoro­acetato-κ²O:O′-silver(I)] from synchrotron data

In the title coordination polymer, μ₂-N,P-bridging diphen­yl(4-pyrid­yl)phosphane and O-bonded tri­fluoro­acetate ligands generate centrosymmetric dinuclear Ag^I units that extend into a two-dimensional hcb coordination network.

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.

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 Cu^II ions.

Practical aspects of teaching a graduate-level small-mol­ecule chemical crystallography course

We share our pedagogical vision for a graduate-level small-mol­ecule chemical crystallography in-class exercises and list our preferred textbooks, computer programs, and websites.