Synthesis and crystal structure determination of aluminium hydroxide methane­sulfonate, Al(OH)(CH₃SO₃)₂

An aluminium hydroxide methane­sulfonate salt, Al(OH)(CH₃SO₃)₂, crystallizes with one-dimensional chains of AlO₆ connected via hydrogen bonding.

Synthesis and crystal structure of γ-SrNCN at 38 GPa

γ-SrNCN was synthesized from a mixture of strontium subnitride (Sr₂N) and tetra­cyano­ethyl­ene (C₆N₄) at 38 (3) GPa in a laser-heated diamond anvil cell. The new polymorph crystallizes in the space group I4/mcm (No. 140), where the Sr²⁺ and NCN²⁻ packing can be derived from the CsCl (B2) structure type.

Crystal structure of the meso compound (2R,6S)-4-(5-bromo­pyrimidin-2-yl)-2,6-di­methyl­morpholine

The title compound, C₁₀H₁₄N₃OBr, crystallizes in the monoclinic system (space group P2₁/c, Z = 4) with the mol­ecule exhibiting approximate C_S point-group symmetry.

Crystal structure of (Z)-2-fluoro­benzyl 2-(5-fluoro-2-oxoindolin-3-yl­idene)hydrazinecarbodi­thio­ate di­methyl sulfoxide monosolvate

The crystal structure of the title solvate features homohalogen (F⋯F) Type I inter­molecular inter­actions, non classical C_ar—H⋯F and C_ar—H⋯S hydrogen bonds, as well as S⋯O chalcogen bonds.

Synthesis and structure of norfloxacinium acetate sesquihydrate

The components of the title mol­ecular salt are linked by numerous N—H⋯O and O—H⋯O hydrogen bonds and aromatic π–π stacking inter­actions.

Solvent-free synthesis and low-temperature crystal structure of pheno­quinone (the 1:2 p-benzo­quinone–phenol complex)

The solvent-free synthesis of X-ray quality crystals of pheno­quinone (1:2 p-benzo­phenone:phenol cocrystal) is reported, along with its crystal structure re-determined at low temperature. A detailed time-dependent density functional examination of the charge-transfer excitation of pheno­quinone accounting for its color is also provided.

Synthesis and crystal structure of the cubane-like cluster [(Tp*)MoFe₃S₃(μ₃-Cl)(PMe₃)₃](BPh₄)

The title heterometallic single cubane cluster [(Tp*)MoFe₃S₃(μ₃-Cl)(PMe₃)₃](BPh₄) [Tp* = tris­(3,5-di­methyl­pyrazol-1-yl)hydro­borate(1–)] features distinct coordination geometries for the Mo and Fe sites and serves as a typical example in the Mo–Fe–S cluster family with potential applications for the construction of high-nuclearity clusters and synthesis of FeMo-co mimics.

SrZnSi₃O₈, a synthetic member of the feldspar group

Synthetic SrZnSi₃O₈ belongs to the feldspar group with 1/4 of the cationic sites of the tetra­hedral framework fully occupied by Zn²⁺ and 3/4 fully occupied by Si⁴⁺.

Synthesis and crystal structure of a new tetra­nuclear copper(II) complex based on the Schiff base (E)-2-[(2-hy­droxy-5-meth­oxy­benzyl­idene)amino]­benzoic acid

A novel tetra­nuclear Cu²⁺ complex was solvothermally constructed from a salicyl­aldehyde-based Schiff base ligand, which possesses a centrosymmetric framework with two dinuclear Cu²⁺ units; all Cu²⁺ centers adopt a distorted trigonal–bipyramidal coordination geometry. C—H⋯O hydrogen bonds and C—H⋯π inter­actions further consolidate the packing.

Synthesis and structure of 5,5′-(tris­ulfane-1,3-di­yl)bis­(1,3,4-thia­diazol-2-amine)

The title compound contains two 1,3,4-thia­diazol-2-amine moieties bridged by a tris­ulfanediyl group. In the crystal, N—H⋯N hydrogen bonds generate infinite [010] chains.

Synthesis and crystal structure of catena-poly[[aqua­zinc(II)]-bis­[μ₂-4-(phenyl­diazen­yl)benzoato-κ²O:O′]]

In the title compound, the Zn²⁺ ions are coordinated by one water mol­ecule and four oxygen atoms from four different pba⁻ ligands to form a [ZnO₅] trigonal bipyramid. The trigonal bipyramids are bridged by the pba⁻ ligands, extending the structure into chains. The chains are connected through hydrogen-bonding inter­actions.

Synthesis, crystal structure and Hirshfeld surface analysis of a 1:1 salt of sparfloxacin and 4-amino­salicylic acid

In the crystal structure of the sparfloxacinium 4-amino­salicylate salt, two sparfloxacin and two 4-amino­salicylic acid mol­ecules inter­act with each other through N—H⋯O hydrogen bonds, forming an R⁴₄(12) ring motif.

Synthesis and structure of 4,5-di­phenyl-1H-imidazol-3-ium thio­cyanate

In the title salt, the components are linked by N—H⋯N, C—H⋯S, C—H⋯π and C—S⋯π inter­actions.

Synthesis, crystal structure determination, Hirshfeld surface and crystal void analyses, inter­action energy calculations and energy frameworks of N-(2-chloro­phen­yl)-N′-propano­ylthio­urea

The title compound, C₁₀H₁₁ClN₂S, consists of a chloro­phenyl ring and a propanoyl moiety bridged over a thio­urea functional group. In the crystal, N—H⋯S hydrogen bonds link the mol­ecules into centrosymmetric dimers. π–π stacking inter­actions may help to consolidate the packing.

Synthesis and crystal structure of NaCsB₅O₈(OH)·H₂O

In the title compound, penta­borate [B₅O₁₀(OH)]^6– building units are inter­connected to form (001) layers containing nine-membered rings. Na⁺ and Cs⁺ cations as well as water mol­ecules occupy the inter­layer space.

Crystal structure of catena-poly[2-bromo­ethyl­ammonium [tin(II)-tri-μ-bromido]]

In the crystal structure of {(C₂H₇BrN)[SnBr₃]}_n, inorganic polymeric chains created by face-sharing SnBr₆ octa­hedra are inter­leaved by organic cations of 2-bromo­ethyl­ammonium.

Synthesis, crystal structure and Hirshfeld surface analysis of N-(2,6-di­methyl­phen­yl)-2-morpholinoacetamide, a Lidocaine analog

In the title mol­ecule, the dihedral angle between the mean plane of the phenyl ring and that defined by the ipso-C—NH—(C=O)—CH₂— unit is 66.59 (11)°. In the crystal, N—H⋯O hydrogen bonds and C—H⋯π(ring) inter­actions form chains extending along the b-axis direction. A Hirshfeld surface analysis showed H⋯H contacts to constitute nearly 70% of the inter­molecular contacts in the crystal.

4-Pyrrolidino­pyridine as halogen-bond acceptor in cocrystals

The efficacy of 4-pyrrolidino­pyridine as a strong halogen-bond acceptor is demonstrated and compared to 4-(N,N-di­methyl­amino)­pyridine.

Synthesis, crystal structure and Hirshfeld surface analysis of 2-(2,5-dioxo-4,4-di­phenyl­imidazolidin-1-yl)-N-(4-fluoro­phen­yl)acetamide (phenytoin analog)

In the title mol­ecule, the imidazolidine ring is slightly non-planar and the 4-fluoro­phenyl­acetamide substituent extends up and out from the mean plane of this ring. In the crystal, inversion-related N—H⋯O hydrogen bonds form dimers, which are connected into layers parallel to the bc plane by additional N—H⋯O hydrogen bonds. The layers pack along the a-axis direction with normal van der Waals contacts. A Hirshfeld surface analysis was performed.

Synthesis and crystal structure of fac-[3-bromo-6-(1H-pyrazol-1-yl-κN²)pyridazine-κN¹]tri­carbonyl­chlorido­rhenium di­methyl­formamide monosolvate

The reaction of pypyrBr [3-bromo-6-(1H-pyrazol-1-yl)pyridazine] with Re(CO)₅Cl in refluxing toluene leads to fac-[(κ²-N,N-pypyrBr)Re(CO)₃Cl] in a 48% yield. Crystallization leads to a 1:1 di­methyl­formamide solvate, with hydrogen bonding between the dDMFmol­ecule and the pyrazolyl-pyridazine fragment on the octa­hedral [(pypyrBr)Re(CO)₃Cl] mol­ecule.

Synthesis, characterization, DFT calculations, and crystal structure of [Ru₂(O₂CCF₃)₂(CO)₄L₂]: tri­fluoro­acetate-bridged dimeric ruthenium(I) sawhorse complexes bearing phosphine ligands

The compound [Ru₂(O₂CCF₃)₂{P(C₆F₅)₃}₂(CO)₄] (1), has been synthesized by two protocols and its structure has been determined. Various structural, spectroscopic, and DFT calculated parameters of (1), and a group of related compounds 2–4: [Ru₂(O₂CCH₃)₂(CO)₄{P(C₆F₅)₃}₂] (2), [Ru₂(O₂CCF₃)₂(CO)₄(PPh₃)₂] (3), and [Ru₂(O₂CCH₃)₂(CO)₄(PPh₃)₂] (4), are presented.

Synthesis and structure of a 1:1 cocrystal of N,N′-bis­(pyridin-3-ylmeth­yl)pyromellitic di­imide and naphthalene-2,6-di­carb­oxy­lic acid

The title cocrystal features infinite chains of alternating components linked by O—H⋯N hydrogen bonds.

Synthesis and structure of 4-[(2,3,4,5,6-pentafluoro­phen­oxy)carbon­yl]phenyl 4-(tetra­dec­yloxy)benzoate

In the title mol­ecule, the dihedral angles between the central carbonyl­phenyl and adjacent perfluoro­phen­oxy and (tetra­dec­yloxy)benzoate rings are 74.19 (2) and 67.86 (2)°, respectively and the tetra­decyl chain adopts an extended conformation. In the crystal, the mol­ecules are linked by C—H⋯O and C—H⋯F hydrogen bonds, forming C(7) and C(10) chains, respectively, both running infinitely along [010].

A new supra­molecular cobalt(II) complex based on 1,10-phenanthroline and 4-nitro­phthalate ligands

A binuclear cobalt(II) complex assembled from 1,10-phenanthroline and 4-nitro­phthalate ligands features carboxyl­ate-bridged metal centres in distorted octa­hedral coordination environments. The crystal packing is further consolidated by O—H⋯O hydrogen bonds and aromatic π–π stacking inter­actions, resulting in a three-dimensional supra­molecular network.

Crystal structures of fisetin dihydrate and luteolin monohydrate: crystallization from ethanol–water mixtures

The crystal structures of fisetin dihydrate and luteolin monohydrate, obtained from ethanol-water mixtures, were determined by single-crystal X-ray diffraction.

Crystal structure and Hirshfeld surface analysis of 10-([2,3′-bi­thio­phen]-5′-yl)-5,5-di­fluoro-5H-4λ⁴,5λ⁴-di­pyrrolo­[1,2-c:2′,1′-f][1,3,2]di­aza­borinine

The mol­ecular conformation of the title compound is consolidated by intra­molecular C—H⋯S inter­actions, which form an S(6) ring. The mol­ecules are linked in the crystal by C—H⋯F inter­actions into a three-dimensional network.

Crystal structure of the (1R,2S,5R) diastereomer of acoltremon, C₁₈H₂₇NO₂, from synchrotron powder diffraction data and density functional theory calculations

The crystal structure of the (1R,2S,5R) diastereomer of acoltremon has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory techniques.

Crystal structure of clofarabine (form I), C₁₀H₁₁ClFN₅O₃, from synchrotron power diffraction data and density functional theory calculations

The crystal structure of clofarabine (form I) has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory techniques.

From an unusual organotin(IV) coordination compound to the first ionic organic–inorganic mixed-valent tin(IV)–tin(II) compound

The previously unknown 1:3 complex of iso­propyl­stannate(IV) iodide, ⁱPrSnI₃, and pyridine N-oxide, PyNO, partially decomposes upon prolonged storage in deutero­chloro­form, forming a novel mixed-valent organic–inorganic tin(IV) and tin(II) compound. Both compounds exhibit an ionic structure and contain an octa­hedral [ⁱPrSnI₂(pyNO)₃] ⁺ ion, in which the three Lewis base mol­ecules are arranged in a facial configuration and the two iodine atoms are in a cis position, whilst charge balancing is ensured in the first compound by an isolated iodide ion and in the second by a tri­iodido­stannate(II) ion, [SnI₃]⁻, which is linked via tetrel bonds to one-dimensional chains.

Accessible introductory exercises to crystallography databases and basic practices for undergraduate students

The description and commentary for a set of simple exercises intended for undergraduate learners. These exercises introduce some basic practices for handling and reporting crystallographic data of small mol­ecules.