Incorporation of in situ generated 3,3′-(sulfane­diyl)bis­(1-methyl-1,3-imidazolidine-2-thione) into a one-dimensional Cu^I coordination polymer with sulfur-bridged {Cu^I₄S₁₀}_n central cores

The reaction of [Cu(CH₃CN)₄](BF₄) with 1-methyl-1,3-imidazolidine-2-thione {SC₃H₄(NMe) NH} forms the one-dimensional coordination polymer [Cu₄(κ⁵:L¹—N—S—N—L¹)₂(κ¹:L¹—NH)₂(κ²: L¹—NH)₂]_n(BF₄)_4n {L¹ = SC₃H₄(NMe)NH} with sulfur-bridged {Cu^I₄S₁₀}_n central cores.

Isolation and structural comparison of Ru^II-dnp complexes [dnp = 2,6-bis­(1,8-naphthyridin-2-yl)pyridine] with axially or equatorially coordinating NCS ligands

The crystal structures of two Ru^II complexes bearing a tridentate polypyridine ligand and N-coordinating thio­cyanato ligands at the axial or equatorial position are compared.

The crystal structure of baeocystin

The crystal structure of the `magic' mushroom natural product baeocystin is reported for the first time.

Crystal structure and Hirshfeld surface analysis of 5-amino-5′-bromo-2′-oxo-2,3-di­hydro-1H-spiro­[imidazo[1,2-a]pyridine-7,3′-indoline]-6,8-dicarbo­nitrile di­methyl sulfoxide disolvate

Inter­molecular N—H⋯O, C—H⋯O and C—H⋯N hydrogen bonds form a three-dimensional network in the crystal, connecting mol­ecules through the O atoms of solvent mol­ecules.

LaTe_1.9: a tenfold superstructure of the ZrSSi type

The crystal structure of LaTe_1.9 (CeSe_1.9 structure type; space group P4₂/n) was determined from a twinned crystal. LaTe_1.9 features puckered [LaTe] slabs and planar [Te] layers consisting of Te₂²⁻ and Te²⁻ anions.

Crystal structure and Hirshfeld surface analysis of (E)-3-benzyl­idene-4-oxo­penta­noic acid

The asymmetric unit contains two independent mol­ecules having opposite conformations and each forming self-dimers through complementary O—H⋯O hydrogen bonds. These dimers are linked by weak C—H⋯π inter­actions involving the phenyl ring and the olefinic double bond into zigzag chains extending along the c-axis direction. The chains are linked by C—H⋯O hydrogen bonds to form the full three-dimensional structure in which one can discern layers parallel to the bc plane.

Crystal structure and Hirshfeld surface analysis of 3-benzoyl-6-(1,3-dioxo-1-phenyl­butan-2-yl)-2-hy­droxy-2-methyl-4-phenyl­cyclo­hexane-1,1-dicarbo­nitrile

In the crystal, O—H⋯O, C—H⋯O, and C—H⋯N hydrogen bonds connect mol­ecules, generating mol­ecular layers parallel to (100). These layers are linked together by weak C—H⋯π inter­actions and van der Waals forces.

Crystal structures and Hirshfeld surface analyses of hypoxanthine salts involving 5-sulfosalicylate and perchlorate anions

The main inter­molecular inter­actions in the two title salts are O⋯H/H⋯O contacts, as revealed by Hirshfeld surface analyses.

Crystal structures of dimetal terephthalate di­hydroxides, M₂(C₈H₄O₄)(OH)₂ (M = Co, Ni, Zn) from powder diffraction data and DFT calculations

A new ordered C2/c model is proposed for the dimetal terephthalate di­hydroxides M = Co, Ni, and Zn, compared to the previous disordered C2/m model for M = Co.

Crystal structure and fluorescence of 1-[8-phenyl-9-(phenyl­ethyn­yl)-4H-benzo[def]carbazol-4-yl]ethan-1-one

A dual emissive fluorescent substituted benzo[def]carbazole was obtained through C—H bond activation catalysed by Pd(OAc)₂. It crystallizes in the monoclinic space group P2₁/n.

Crystal structures of anhydrous and hydrated N-benzyl­cinchonidinium bromide

The crystal structures of anhydrous N-benzyl­cinchonidinium bromide and the sesquihydrate are reported. O—H hydrogen-bond donor inter­actions and numerous C—H⋯Br contacts dominate the inter­molecular features.

First hydrogen-bonded adduct of sterically hindered 2-tert-butyl-4-methyl­phenol (TBMP) with 1,3,6,8-tetra­aza­tri­cyclo­[4.4.1.1^3,8]do­decane (TATD) via coupling of classical hydrogen bonds and C—H⋯π non-covalent inter­actions

Hydrogen bonding links the donor alcohol functional groups of two 2-tert-butyl-4-methyl­phenol mol­ecules to the central acceptor polyamine aminal cage TATD yielding the three mol­ecule adduct, half of which comprises the asymmetric unit in this crystal structure.

Crystal structure and Hirshfeld surface analysis of N-{[5-(4-methyl­phen­yl)-1,2-oxazol-3-yl]meth­yl}-1-phenyl-N-(prop-2-en-1-yl)methane­sulfonamide

Mol­ecules in the crystal are joined together by C—H—O hydrogen bonds, forming a three-dimensional network

Mixed crystal of bis­(ammonium/oxonium) tetra­aqua-μ₃-fluorido-dodeca­kis­(μ₂-tri­fluoro­acetato)octa­hedro-hexa­ytterbiate(III) tetra­hydrate, [(NH₄)_1–x(H₃O)_x]₂[Yb₆F₈(O₂CCF₃)₁₂(H₂O)₄]·4H₂O (x = 1/4), containing a hexa­nuclear ytterbium(III) carboxyl­ate complex with face-capping fluoride ligands and comprising an unusual kind of substitutional disorder

By an oxidative synthesis in aqueous tri­fluoro­acetic acid, the mixed ammonium/oxonium crystalline solid [(NH₄)_1–x(H₃O)_x]₂[Yb₆F₈(O₂CCF₃)₁₂(H₂O)₄]·4H₂O is obtained from ytterbium(II) tri­fluoro­acetate. It is the first example of a substance containing an octa­hedro-hexa­nuclear ytterbium(III) complex with μ₃-face-capping fluorido ligands and comprises an unusual kind of substitutional disorder. The effects of the disordered cation position on the coordination of additional O,O′-bridging carboxyl­ato and aqua ligands are discussed in detail.

Crystal structure of potassium orthoselenate(IV), K₂SeO₃

Potassium orthoselenate(IV), K₂SeO₃, crystallizes isostructural with Na₂SO₃ and K₂TeO₃ in the trigonal space group P with lattice parameters a = 6.1063 (4) Å and c = 6.9242 (4) Å at 100 K.

Different conformations and packing motifs in the crystal structures of four thio­phene–carbohydrazide–pyridine derivatives

The title compounds show different packing motifs including chains mediated by N—H⋯N and N—H⋯O hydrogen bonds.

Synthesis and crystal structure of di­aqua­(1,4,8,11-tetra­aza­cyclo­tetra­deca­ne)zinc(II) bis­(hydrogen 4-phospho­natobi­phenyl-4′-carboxyl­ato)(1,4,8,11-tetra­aza­cyclo­tetra­deca­ne)zinc(II)

The coordination polyhedra of the zinc(II) ions in the complex cation and the anion of the title compound, viz. trans-ZnN₄O₂, are distorted octa­hedra. In the crystal, the hydrogen-bonding inter­actions between the N—H groups of the tetra­amine, the acidic groups of the anion and coordinated water mol­ecules result in formation of one-dimensional tapes running along the [10] direction, which are further arranged in sheets lying parallel to the (001) plane.

Di­chlorido­(4-methyl­aniline-κN)[N-(4-methyl­phen­yl)-1-(thio­phen-2-yl)methanimine-κN]palladium(II)

The structure of a mono-amine Pd^II complex is reported in which the Pd—NH₂ length is slightly shorter than the observed mean value for other complexes involving Pd attached to the nitro­gen of an aniline derivative.

Di-tert-butyl­tin(IV)–hydroxide–iodide, ^tBu₂Sn(OH)I, the last missing member in the series of pure di-tert-butyl­tin(IV)–hydroxide–halides

The crystal structure of di-tert-butyl­hydroxido­iodido­tin(IV), [Sn(C₄H₉)₂I(OH)] or ^tBu₂Sn(OH)I, consists of centrosymmetric dimers exhibiting the characteristic structural features of diorganotin(IV)-hydroxide-halides.

Crystal structure of 2-amino-5,6,7,8-tetra­hydro-7,7-di­methyl-4-(naphthalen-2-yl)-5-oxo-4H-chromene-3-carbo­nitrile

Both six-membered rings of the fused heterocyclic system of the title compound display envelope conformations. Two hydrogen bonds involving the amino group lead to a double-layer structure.

Crystal structure and Hirshfeld analysis of (1aS,3aR,4aS,5aR)-15-acet­oxy­linden-7(11),8-trieno-12,8-lactone

The title com­pound, isolated from the Chloranthus japonicus Sieb., is a typical lindenane-type sesquiterpenoid. Hirshfeld surface analysis illustrates that the most important contributions are from O⋯H/H⋯O contacts (34.6%).

Crystal structure and void analysis of tris­(2-amino-1-methyl­benzimidazolium) hexa­kis­(nitrato-κ²O,O′)lanthanate(III)

The title hybrid lanthanum complex comprises an icosa­hedrally arranged La(NO₃)₆]^3– anion that is linked to the organic C₈H₁₀N₃⁺ cations through N—H⋯O and C—H⋯O inter­actions.

A study of the crystal structures, supra­molecular patterns and Hirshfeld surfaces of bromide salts of hypoxanthine and xanthine

Two new crystalline salts, namely, hypoxanthinium bromide monohydrate, C₅H₅N₄O⁺·Br⁻·H₂O (I) and xanthinium bromide monohydrate, C₅H₅N₄O₂⁺·Br⁻·H₂O (II), were synthesized and characterized by single-crystal X-ray diffraction technique and Hirshfeld surface analysis. The hypoxanthinium and xanthinium cations in salts I and II are both in the oxo-N(9)–H tautomeric form. The crystal packing of the two salts is governed predominantly by N—H⋯O, N—H⋯Br, C—H⋯Br and O—H⋯Br inter­actions described by (9) and (8) synthons.

Synthesis, crystal structure and Hirshfeld surface analysis of hexa­aqua­nickel(II) bis­(4-hy­droxy­benzoate) dihydrate

The title compound [Ni(H₂O)₆](PHB)₂(H₂O)₂ (PHB = 4-hy­droxy­benzoate, C₇H₅O₃), isostructural with the Mg, Co and Mn complexes, was obtained by the reaction of NiCl₂, 4-hy­droxy­benzoic acid (PHBA) and mono­ethano­lamine in aqueous ethanol solution.

Crystal structure and Hirshfeld surface analysis of methyl 4′-amino-3′,5′-di­cyano-2,2′′-dioxodi­spiro[indoline-3,1′-cyclo­pentane-2′,3′′-indolin]-3′-ene-5′-carboximidate with an unknown solvent

One of the 1,3-di­hydro-2H-indol-2-one units is in an axial position, while the other is in a bis­ectional position relative to the central five-membered cyclo­pentene ring. The methyl methanimidate unit is in an equatorial position. The crystal structure is consolidated by inter­molecular N—H⋯N, N—H⋯O and C—H⋯O hydrogen bonding, forming a three-dimensional network.

Crystal structure and Hirshfeld surface analysis of 2,4,6-tri­amino­pyrimidine-1,3-diium dinitrate

In the crystal, hydrogen-bonding inter­actions between the 2,4,6-tri­amino­pyrimidine cation and the nitrate anions lead to a one-dimensional supra­molecular network with weak anionic inter­actions forming a three-dimensional network. Energy framework analysis showed that of the components of the framework energies, electrostatic repulsion (E_rep) is dominant.

Crystal structure and Hirshfeld surface analysis of 2-(4-chloro­phen­yl)-4-(di­meth­oxy­meth­yl)-5-phenyl-1,3-thia­zole

In the title compound, the dihedral angles between the thia­zole ring and its attached chloro­phenyl and phenyl rings are 13.12 (14) and 43.79 (14)°, respectively.

The co-crystal 4,6-di­acetyl­resorcinol–1-amino­pyrene (2/1)

In the title mol­ecular complex, the mol­ecules form stacks consisting of aggregates with disordered 1-amino­pyrene mol­ecule surrounded by two 4,6-di­acetyl­resorcinol mol­ecules. Neighbouring stacks are linked by hydrogen bonds between the amine H atoms of the 1-amino­pyrene mol­ecule with the adjacent carbonyl oxygen atom of the 4,6-di­acetyl­resorcinol mol­ecule.