In the title zinc(II) complex, [Zn(C 2 H 3 O 2 ) 2 (C 7 H 5 FN 2 S) 2 ], the Zn II atom adopts a tetrahedral coordination geometry (τ 4 = 0.96), defined by two nitrogen atoms from two neutral 2-amino-6-fluoro-1,3-benzothiazole ligands and two oxygen atoms from two monodentately coordinated acetate anions. The crystal packing is governed by classical N—H...O hydrogen bonds, which generate one-dimensional chains extending along the [011] direction. These chains are further reinforced by bifurcated N—H...(O,F) hydrogen bonds together with C—H...π, O...π, and offset π–π interactions, resulting in a robust three-dimensional supramolecular framework. Hirshfeld surface analysis reveals that H...H (31.5%), C...H/H...C (16.3%), O...H/H...O (13.0%), F...H/H...F (12.9%), and S...H/H...S (10.2%) contacts make the largest contributions to the crystal packing, while a void analysis confirms the efficient packing of the molecules within the crystal.
The title compound [systematic name: 3-(2,2-dimethylpropanoyl)-1-(2-methylphenyl)thiourea], C 13 H 18 N 2 OS, consists of methylphenyl and pivaloyl moieties attached to the N atoms of thiourea. The latter is twisted by 78.08 (10)° with respect to the phenyl ring. An intramolecular N—H...O hydrogen bond with an S (6) ring motif consolidates the molecular conformation. In the crystal, C—H...S hydrogen bonds link two molecules, enclosing R 2 2 (14) ring motifs, into centrosymmetric dimers. Furthermore, π–π stacking and C—H...π(ring) interactions are present. Hirshfeld surface analysis revealed that the most important contributions to the crystal packing are from H...H (62.4%), H...S/S...H (13.6%) and H...C/C...H (12.9%) interactions. The volume of the crystal voids and the percentage of free space were calculated to be 91.57 Å 3 and 13.35%, showing that there is no large cavity in the crystal packing. A C—H...S hydrogen-bonding energy of −5.4 kJ mol −1 was calculated. Evaluation of the electrostatic, dispersion and total energy frameworks indicates that the packing is dominated by dispersion energy contributions.
The title thiophene-chalcone derivative, C 22 H 17 ClN 2 O 2 S 2 , contains a planar oxadiazole, a thiophene and two phenyl rings. The dihedral angle between the oxadiazole and thiophene rings is 27.45 (10)°, and they are oriented with respect to the chlorophenyl and methylphenyl rings at 22.61 (10), 67.07 (8) and 49.16 (10), 87.22 (8)°, respectively, while the phenyl rings are oriented at 51.78 (9)°. In the crystal, π–π stacking interactions and C—H...π(ring) interactions help to consolidate the packing. Hirshfeld surface analysis revealed that the most important contributions to the crystal packing are from H...H (31.6%), H...C/C...H (20.0%), H...S/S...H (14.2%) and H...O/O...H (9.5%) interactions.
In the title compound, C 21 H 24 N 2 OS, are reported. The imidazolone ring is essentially planar, and the coordination geometry about the N-substituted nitrogen atom is also nearly planar, consistent with partial π-delocalization involving its lone pair. The two phenyl rings are markedly inclined to the imidazolone plane, with dihedral angles of 74.98 (9) and 59.67 (8)°. In the crystal, weak C—H...O and C—H...π interactions contribute to the three-dimensional packing arrangement. Hirshfeld surface analysis shows that H...H contacts dominate the intermolecular interactions, accounting for 68.5% of the surface, followed by C...H/H...C (19.1%) and O...H/H...O (6.1%) contacts. A comparison with related structures in the Cambridge Structural Database indicates that the geometric parameters of the heterocyclic core are consistent with those of closely related derivatives.
The solid-state structures of N -ethyl-4-hydroxytryptamine (4-HO-NET) {systematic name: 3-[2-(ethylamino)ethyl]-1 H -indol-4-ol}, C 12 H 16 N 2 O, and 4-hydroxy- N -propyltryptamine (4-HO-NPT) {systematic name: 3-[2-(propylamino)ethyl]-1 H -indol-4-ol}, C 13 H 18 N 2 O, are reported. Both compounds possess a single tryptamine molecule in the asymmetric unit that exhibits an internal O—H...N hydrogen bond. In the extended structures, the molecules are linked by N—H...O hydrogen bonds to form infinite chains along [001] for 4-HO-NET and along [101] for 4-HO-NPT.
The reaction of the Schiff base ligand N -[(2-hydroxynaphthalen-1-yl)methylidene]alanine, H 2 L , with dichlorodiorganosilicon compounds, Cl 2 Si R 2 , yields silicon complexes L Si R 2 . The crystal structure analyses of ( RS )-dimethyl{ N -[(2-oxidonaphthalen-1-yl)methylidene]alaninato}silicon, C 16 H 17 NO 3 Si, ( 1 ), ( RS )-diethenyl{ N -[(2-oxidonaphthalen-1-yl)methylidene]alaninato}silicon, C 18 H 17 NO 3 Si, ( 2 ), and ( RS )-methyl{ N- [(2-oxidonaphthalen-1-yl)methylidene]alaninato}phenylsilicon chloroform hemisolvate, 2(C 21 H 19 NO 3 Si)·CHCl 3 , ( 3 ), allow a detailed analysis of the coordination geometries of the pentacoordinated silicon complexes. All three complexes adopt a distorted trigonal–bipyramidal coordination geometry. The apical positions in these coordination polyhedra are occupied by the oxygen atoms O1 and O2, whereas the equatorial positions are occupied by the nitrogen atoms N1 and the carbon atoms of the organic groups at the silicon atom. In all three compounds, the O3 oxygen atoms interact in bifurcated C—H...O interactions with the imine hydrogen atoms, leading to stable zigzag chains. Differences between the three structures are found in the support of this interaction via other C—H...O or aryl interactions. While 1 exhibits π–π stacking, 2 and 3 shows C—H...π contacts. This study demonstrates the ability of the H 2 L ligand to form hypercoordinate silicon complexes.
The title compound, C 9 H 9 ClN 2 OS, consists of a chlorophenyl ring and acetyl moiety bridged over a thiourea functional group. The dihedral angle between the acetyl group and the planar thiourea group is 1.9 (5)°, and they are oriented at dihedral angles of 57.9 (5) and 59.77 (16)°, respectively, with respect to the phenyl ring. An intramolecular N—H...O hydrogen bond forms an S (6) ring motif. In the crystal, N—H...S and N—H...O hydrogen bonds link the molecules, enclosing R 2 2 (8) and R 2 2 (12) ring motifs, into infinite chains along the a -axis direction. Hirshfeld surface analysis revealed that the most important contributions for crystal packing are H...H (31.1%), H...Cl/Cl...H (16.9%), H...S/S...H (14.4%), H...C/C...H (12.9%) and H...O/O...H (9.4%) interactions. Computational methods revealed N—H...S and N—H...O hydrogen-bonding energies of −13.8 and −10.1 kJ mol −1 , respectively. Evaluations of the electrostatic, dispersion and total energy frameworks indicate that the crystal stabilization is dominated by dispersion energy contributions.
In the title molecule, C 25 H 21 N 5 O 2 , the benzyltriazole moiety and the phenyl portion of the 3-(2-oxo-2-phenylethyl) group are disordered over two sets of sites. In the crystal, layers of molecules parallel to the ab plane are generated by C—H...O and C—H...N hydrogen bonds, enclosing R 2 2 (10) and R 2 2 (16) ring motifs, and C—H...π(ring) interactions. A Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H...H (41.3%), H...C/C...H (31.1%), H...O/O...H (13.2%) and H...N/N...H (10.7%) interactions.
The title compound, C4H4N6S5, consists of two 1,3,4-thiadiazol-2-amine moieties bridged by a trisulfanediyl group [S—S—S = 107.98 (6)°]. The conformation is supported by an intramolecular π–π stacking interaction. In the crystal, N—H⋯N hydrogen bonds link the molecules, enclosing R22(8) and R55(31) ring motifs, into infinite channels/tubes propagating along the b-axis direction. Hirshfeld surface analysis revealed that the most important contributions for the crystal packing are from S⋯S (33.6%) and H⋯N/N⋯H (32.8%) interactions.
The title compound, [CdBr2(C6H8N2)]n, was prepared by the reaction of cadmium bromide with 2,3-dimethylpyrazine in acetonitrile. Powder X-ray diffraction (PXRD) indicated that a pure phase had been obtained. The asymmetric unit consists of one Cd cation located on a center of inversion, one 2,3-dimethylpyrazine ligand situated on a twofold rotation axis and one bromide anion in a general position. In the extended structure, the cadmium cation is octahedrally coordinated by four bridging bromide anions and two bridging 2,3-dimethylpyrazine coligands. The cations are linked via common bromide-ion edges into [010] chains that are further connected into (100) layers by the bridging 2,3-dimethylpyrazine coligands. Measurements using thermogravimetry and differential thermoanalysis reveal that the compound decomposes in two separate steps in which a more 2,3-dimethylpyrazine-deficient compound is formed, which according to PXRD measurements is crystalline.
The reaction of (4-bromobenzyl)triphenylphosphonium bromide ([4BrBzTPP][Br]) with excess perchloric, tetrafluoroboric or hydroiodic acid in methanol affords the corresponding anion-exchanged salts. X-ray quality crystals of (4-bromobenzyl)triphenylphosphonium perchlorate, C25H21BrP+·ClO4− or [4BrBzTPP][ClO4], (I), (4-bromobenzyl)triphenylphosphonium tetrafluoroborate, C25H21BrP+·BF4− or [4BrBzTPP][BF4], (II), and (4-bromobenzyl)triphenylphosphonium triiodide, C25H21BrI3P+·I3− or [4BrBzTPP][I3], (III), were isolated and characterized by single-crystal X-ray diffraction. Compounds (I) and (II) are isostructural and crystallize in the orthorhombic space group Pbca, whereas compound (III) crystallizes in the monoclinic space group P21/n. In all three structures, the phosphonium cation adopts a tetrahedral geometry at phosphorus, with C—P—C bond angles in the range 106.09 (11)–112.67 (11)°. Hirshfeld surface analyses show that H⋯H and H⋯C contacts dominate the environments of the (4-bromobenzyl)triphenylphosphonium cations, whereas the perchlorate, tetrafluoroborate and triiodide anions are linked to the surrounding cations primarily through H⋯O, H⋯F and H⋯I contacts, respectively.
In the title compound, C22H20O3, the dihedral angles between the central and peripheral aromatic rings are 83.47 (2) and 66.00 (2)° and the packing is consolidated by C—H⋯π interactions. Hirshfeld surface analysis indicates that the major contributions to the two-dimensional fingerprint plots arise from H⋯H (51.1%), C⋯H/H⋯C (32.7%), and H⋯O/O⋯H (14.3%) contacts. Energy framework calculations indicate that dispersion energy makes the largest contribution (–240 kJ mol−1) to the packing compared to the other energy components.
The title compound, bis(imidazolidine-2-thione-κS)dithiocyanatocobalt(II), [Co(NCS)2(C3H6N2S)2], was prepared by the reaction of cobalt thiocyanate with ethylenethiourea in ethanol solution. The asymmetric unit (space group P21/c) consists of one cobalt cation, as well as two crystallographically independent thiocyanate anions and two ethylenethiourea ligands, all of them located in general positions. The metal cations are tetrahedrally coordinated by two N-bonding anionic ligands and two ethylenethiourea ligands into discrete complexes. These complexes are linked by N—H⋯S hydrogen bonds into layers. The IR spectrum is in agreement with the presence of a tetrahedral coordination with N-bonding thiocyanate anions and measurements using X-ray powder diffraction indicate that a pure crystalline phase has been obtained. The title compound represents a new isomer of Co(NCS)2(C3H6N2S)2, which was already reported in the literature in space group P1 [Mautner et al., (2018#). Polyhedron154, 436–442]. In contrast to the title compound, in the triclinic isomer the cobalt cations are octahedrally coordinated and linked into chains by μ-1,3-bridging thiocyanate anions. Solvent-mediated conversion experiments starting from a mixture of both isomers show that the title complex is the thermodynamically stable form at room temperature.
The solid-state structure of the adduct of diphenyltin(IV) hydroxide chloride, Ph2Sn(OH)Cl, with 2-vinylpyridine, 2Vipy, namely, di-μ-hydroxido-bis[chloridodiphenyltin(IV)]–2-ethenylpyridine (1/2), [Sn2(C6H5)4Cl2(OH)2]·2C7H7N, exhibits dimeric, hydrogen-bonded aggregates [Ph2Sn(OH)Cl·2Vipy]2. The aggregates are non-centrosymmetric but exhibit the characteristic structural features of Brønsted base, BB, stabilized diorganotin(IV) hydroxide-halides, [R2Sn(OH)Hal·BB]2, with trigonal–bipyramidally coordinated tin atoms and two bridging hydroxide groups. Non-centrosymmetry leads to a slightly bent and distorted rhombic, four-membered Sn2—O2 ring consisting of two different tin and oxygen atoms. As usual, Sn—O bond lengths depend on the position the hydroxyl groups adopt within the trigonal–bipyramidal coordination sphere of the Sn atoms [mean values: d(Sn—OH)ax = 2.191 (9) Å, d(Sn—OH)eq = 2.019 (3) Å]. Bond angles within the Sn2—O2 ring are acute [mean value: 71.1 (2)°] at the tin atoms and obtuse [mean value: 108.9 (3)°] at the oxygen atoms. Hydroxyl groups display a trigonal–planar constitution and are involved in hydrogen bonds [mean values: d(O⋯N) = 2.714 (8) Å; <(O—H⋯N) = 170 (5)°] to the N atoms of the 2-vinylpyridine molecules.
Titanium(IV) chloride was reacted with a slight excess of barium pentafluorophenoxide in tetrahydrofuran (THF) solution. After filtration and solvent evaporation, the resulting orange crystalline material was obtained. The product was recrystallized by preparing a concentrated solution in THF at room temperature, followed by cooling to 253 K. The supernatant solution was decanted using a pipet, and the crystals were dried by allowing the solvent to evaporate in the atmosphere of a glovebox. It was possible to obtain good-quality X-ray data at 100 K on a crystal, namely, tetrakis(pentafluorophenoxido-κO)bis(tetrahydrofuran-κO)titanium(IV), [Ti(C6F5O)4(C4H8O)2], having monoclinic (P21/n) symmetry. This compound adopts a solid-state structure in which the titanium(IV) ions have a distorted octahedral coordination environment with two coordinated THF molecules occupying cis positions.
