Crystal structure, Hirshfeld surface and inter­molecular inter­action energy analysis of the halogen-bonded 1:1 cocrystal 1-bromo-3,5-di­nitro­benzene–N,N-di­methyl­pyridin-4-amine

The structure and analysis of the 1:1 cocrystal formed between 1-bromo-3,5-di­nitro­benzene and N,N-di­methyl­pyridin-4-amine is reported. Hirshfeld surface analysis and inter­molecular inter­action energies within the cocrystal structure are reported.

Crystal structure and Hirshfeld surface analysis of N,N′-(2,2-di­chloro-3-oxo-3-phenyl­propane-1,1-di­yl)diacetamide

In the crystal, mol­ecules are inter­connected by inter­molecular N—H⋯O, C—H⋯O, and C—H⋯Cl inter­actions establishing a three-dimensional network. Furthermore, the mol­ecules form layers parallel to the (002) plane via C—H⋯π inter­actions.

Synthesis and structure of di­aqua­bis­(nicotinamide-κO)bis­(nitrato-κ²O,O′)calcium(II)

The title complex features an eight-coordinate Ca²⁺ center with a distorted trigonal–dodeca­hedral geometry.

Synthesis and crystal structure of 4-benzyl-4-pentyl­morpholin-4-ium chloride

An investigation is reported of the synthesis and crystal structure of 4-benzyl-4-pentyl­morpholin-4-ium chloride

Synthesis, crystal structure and Hirshfeld surface analysis of 3-ethyl-2-(methyl­sulfan­yl)-5,5-di­phenyl-3H-imidazol-4(5H)-one (Thio­phenytoin analogue)

The mol­ecular and crystal structures of 3-ethyl-2-(methyl­sulfan­yl)-5,5-diphenyl-3H-imidazol-4(5H)-one were determined and compared with the structures of similar mol­ecules obtained from the CSD. Inter­molecular inter­actions were further examined through a Hirshfeld surface analysis.

Crystal structure and Hirshfeld surface analysis of a supra­molecular aggregate of 4-formyl-N,N-di­methyl­anilinium bromide with tetra­bromomethane

In the title compound, bromide ions link 4-formyl-N,N-di­methyl­benzenaminium mol­ecules through inter­molecular C—H⋯Br and N—H⋯Br hydrogen bonds, while inter­molecular C—H⋯O hydrogen bonds link the cations, enclosing R²₂(18) ring motifs, into a di-periodic network structure. The tetra­bromo­methane mol­ecules fill the spaces between the layers.

The crystal structures and Hirshfeld surface analysis of the 2-iodo­phenyl- and 4,5-di­fluoro-2-iodo­phenyl derivatives of benzenesulfonamide

N-(2-Iodo­phen­yl)benzene­sulfonamide, C₁₂H₁₀INO₂, and N-(4,5-di­fluoro-2-iodo­phen­yl)benzene­sulfonamide, C₁₂H₈F₂INO₂S differ only in the replacement of two H atoms by F atoms, which changes the symmetry from P2₁/c to P1 and is accompanied by different mol­ecular conformations and packing features.

Crystal structure and Hirshfeld surface analysis of (3aRS,4RS,10SR,10aSR)-2-(3,5-di­methyl­phen­yl)-4-hy­droxy-10-methyl-1-oxo-2,3,3a,4,10,10a-hexa­hydro-1H-[1]benzofuro[2,3-f]iso­indole-10-carb­oxy­lic acid di­methyl­formamide monosolvate

The mol­ecular conformation of the title compound, C₂₄H₂₃NO₅·C₃H₇NO, is consolidated by intra­molecular C—H⋯O O—H⋯O hydrogen bonds, forming an S(6) ring motif. In the crystal, the mol­ecules are connected by C—H⋯O hydrogen bonds, forming layers parallel to the (101) plane. Additionally, C—H⋯π inter­actions lead to the formation of layers parallel to the (102) plane.

Crystal structure of bis­{3-(benzo[d][1,3]dioxol-5-yl)-5-[6-(1H-pyrazol-1-yl)pyridin-2-yl]-4H-1,2,4-triazol-4-ido}nickel(II) methanol disolvate

The neutral title compound bis­{3-(benzo[d][1,3]dioxol-5-yl)-5-[6-(1H-pyrazol-1-yl)pyridin-2-yl]-4H-1,2,4-triazol-4-ido}nickel(II) methanol disolvate has a distorted pseudo­octa­hedral coordination environment of the metal ion. As a result of their conical shape and polar nature, the mol­ecules stack in one-dimensional columns that are bound by weak hydrogen bonds into layers, which are arranged in three dimensions without inter­layer inter­actions below van der Waals radii.

Crystal structure of the 1:1 adduct of (E)-5-(2,3-di­hydro­benzo[d]thia­zol-2-yl­idene)-2,6-dioxo-4-phenyl-1,2,5,6-tetra­hydro­pyridine-3-carbo­nitrile and its piperidinium salt, piperidinium (Z)-5-(benzo[d]thia­zol-2-yl)-3-cyano-6-oxo-4-phenyl-1,6-di­hydro­pyridin-2-olate

The central pyridinic rings are approximately coplanar to the benzo­thia­zole moieties in both the neutral mol­ecule and the anion. Bond lengths and angles indicate considerable delocalization of the multiple bonding. The neutral mol­ecule is E-configured about the central C=C bond, but the anion is Z. Classical and ‘weak' hydrogen bonds lead to a broad ribbon of residues.

Crystal structure of bis­(1-methyl-1H-imidazole-κN³)(5,10,15,20-tetra­phenyl­porphyrinato-κ⁴N)iron(II) toluene tris­olvate

The title complex, [Fe(C₄H₆N₂)₂(C₄₄H₂₈N₄)]·3C₇H₈, possesses inversion symmetry with the iron(II) atom located on a center of symmetry. The metal atom is coordinated in a symmetric octa­hedral geometry by four pyrrole N atoms of the porphyrin ligand in the equatorial plane and two N atoms of 1-methyl­imidazole ligands in the axial sites; the complex crystallizes with three toluene solvent mol­ecules.

Crystal structure and Hirshfeld surface analysis of 4-bromo-2-chloro­phenyl (E)-3-[4-(undec­yloxy)phen­yl]acrylate

The title was synthesized by an acid–phenol coupling reaction. In the crystal, inter­molecular C—H⋯O hydrogen bonding links the mol­ecules into cyclic hydrogen-bonded inversion dimers with R²₂(10) motifs. The packing is further consolidated by C—H⋯π and C—Cl⋯π inter­actions.

Synthesis, crystal structure and Hirshfeld surface analysis of the two-dimensional hydrogen-bonded network [TCNQ-H₂]²⁺[AsF₆]₂⁻

Tetra­cyano­quinodi­methane (TCNQ - C₁₂H₄N₄) can be doubly protonated by the superacid HF/AsF₅ to give crystals of [C₁₂H₆N₄]²⁺[AsF₆]⁻₂.

Crystal structure and Hirshfeld surface analysis of 4-bromo-6-phenyl-6,7-di­hydro-5H-furo[2,3-f]isoindol-5-one

The title mol­ecule is essentially planar [r.m.s. deviation = 0.004 Å]. In the crystal, C—H⋯O and C—H⋯Br hydrogen bonds link the mol­ecules, forming ribbons along the b-axis direction. π–π inter­actions are also observed.

Synthesis and structure of ammonium bis­(malonato)borate

The title salt features BO₄ tetra­hedra at the centre of [B(C₃H₂O₄)₂]⁻ anions.

Synthesis and crystal structure of (Z)-2-(6-chloroimidazo[1,2-a]pyridin-2-yl)-3-[4-(di­methyl­amino)phen­yl]acrylo­nitrile

The structure of the title compound was determined at 100 K. In the crystal, the mol­ecules are connected through C—H⋯N and C—H⋯Cl inter­molecular hydrogen bonds generating a network that extend along the [010] direction. I

Synthesis, crystal structure and Hirshfeld surface analysis of ethyl (E)-2-cyano-3-[5-(4-ethyl­phen­yl)isoxazol-3-yl]prop-2-enoate

The asymmetric unit of the title compound contains isoxazol and phenyl rings. The 2-cyano­acrylate moiety is in an E- configuration. In crystal, there are there are no inter­molecular hydrogen-bonding or C—H⋯π(ring) inter­actions, only a π–π inter­action between the parallel isoxazol rings with centroid-to-centroid distance of 3.4932 (9) Å.

Crystal structure and Hirshfeld surface analysis of 5-(3-nitro-1H-pyrazol-4-yl)-1H-tetra­zole

5-(3-Nitro-1H-pyrazol-4-yl)tetra­zole crystallizes with two mol­ecules of nearly identical conformation in the asymmetric unit.

Structure of entinostat Form B, C₂₁H₂₀N₄O₃, derived using laboratory powder diffraction data and density functional techniques

The crystal structure of entinostat Form B has been solved and refined using laboratory X-ray powder diffraction data, and optimized using density functional techniques.

The crystal structure of a spherical vanadium complex encapsulating a nitrate anion

The crystal structure of a nitrate anion caged in spherical vanadium and oxygen structure surrounded by sodium hy­droxy and water solvent mol­ecules is reported.

Bis[1,2-bis­(4-fluoro­phen­yl)ethyl­ene-1,2-di­thiol­ato(1−)]nickel(II)

The title compound crystallizes as closely associated pairs across an inversion center, with near approach enabled by Ni⋯S inter­molecular contacts of 3.396 (2) Å and bending of the di­thiol­ene ligands away from one another.