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Crystal structure of bis-(N-methyl-N-phenyl-amino)-tris-ulfane.

ABSTRACT: The title compound, C14H16N2S3, crystallized with two independent mol-ecules [(1 a ) and (1 b )] in the asymmetric unit. Both mol-ecules display a pseudo-trans conformation. The two consecutive S-S bond lengths of the tris-ulfane unit of mol-ecule (1 a ) are 2.06 (3) and 2.08 (3) Å, and 2.08 (3) and 2.07 (2) Å for mol-ecule (1 b ). Torsion angles about each of the two S-S bonds are 86.6 (2) and 87.0 (2)° for (1 a ), and -84.6 (2) and -85.9 (2)° for (1 b ). The core atoms, viz. the N-S-S-S-N moiety, of the two mol-ecules superimpose well if one is inverted on the other, but the phenyl groups do not. Thus, the two units are essentially conformational enanti-omers. In mol-ecule (1 a ), the two phenyl rings are inclined to one another by 86.7 (3)°, and in mol-ecule (1 b ), by 81.1 (3)°. In the crystal, mol-ecules are linked via C-H⋯π inter-actions, forming sheets lying parallel to (010).

SUBMITTER: Barany G

PROVIDER: S-EPMC4518933 | biostudies-literature |

REPOSITORIES: biostudies-literature

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Crystal structure of trans-dihydrido-bis[tris-(di-methyl-amino)-phosphane-κP]platinum(II).

Project description:The mol-ecule of the title compound, [PtH2(C6H18N3P)2], has a centrosymmetric square-planar structure in which the Pt(II) atom is bonded to two H and two P atoms in a mutually trans configuration. The Pt(II) atom sits on an inversion center and thus the asymmetric unit contains only half the mol-ecule. The Pt-P and Pt-H distances are 2.2574 (10) and 1.49 (7) Å, respectively.

| S-EPMC4438795 | biostudies-literature

5-Methyl-1,3-phenyl-ene bis-[5-(di-methyl-amino)-naphthalene-1-sulfonate]: crystal structure and DFT calculations.

Project description:The title compound, C31H30N2S2O6, possesses crystallographically imposed twofold symmetry with the two C atoms of the central benzene ring and the C atom of its methyl substituent lying on the twofold rotation axis. The two dansyl groups are twisted away from the plane of methyl-phenyl bridging unit in opposite directions. The three-dimensional arrangement in the crystal is mainly stabilized by weak hydrogen bonds between the sulfonyl oxygen atoms and the hydrogen atoms from the N-methyl groups. Stacking of the dansyl group is not observed. From the DFT calculations, the HOMO-LUMO energy gap was found to be 2.99?eV and indicates n??* and ???* transitions within the mol-ecule.

| S-EPMC6659316 | biostudies-literature

Crystal structure of bis-[(phenyl-methanamine-κN)(phthalocyaninato-κ(4) N)zinc] phenyl-methan-amine tris-olvate.

Project description:The asymmetric unit of the title compound, 2[Zn(C32H16N8)(C7H9N)]·3C7H9N, comprises two independent complex mol-ecules and three benzyl-amine solvent mol-ecules. Each complex mol-ecule features a penta-coordinated Zn(2+) ion within a square-pyramidal geometry, whereby the N5 donor set is defined by four atoms of the phthalocyaninate dianion (PC) and an N-bound benzyl-amine mol-ecule; it is the relative orientations of the latter that differentiate between the independent complex mol-ecules. The uncoordinated benzyl-amine mol-ecules display different conformations in the structure, with syn-Car-Car-Cm-N (ar = aromatic, m = methyl-ene) torsion angles spanning the range -28.7 (10) to 35.1 (14)°. In the crystal, N-H⋯N and N-H⋯π inter-actions lead to supra-molecular layers in the ab plane. The layers have a zigzag topology, have the coordinating and non-coordinating benzyl-amine mol-ecules directed to the inside, and present the essentially flat PC resides to the outside. This arrangement enables adjacent layers to associate via π-π inter-actions [inter-centroid distance between pyrrolyl and fused-benzene rings = 3.593 (2) Å] so that a three-dimensional architecture is formed.

| S-EPMC4555378 | biostudies-literature

Crystal structure of tris-(di-methyl-amido-?N)-bis-(di-methyl-amine-?N)-zirconium(IV) iodide.

Project description:Zirconium amides have become increasingly popular and useful due to their widespread use as precursors to other zirconium complexes and their use in the production of solid oxide fuel cells (SOFCs). Herein we report the mol-ecular structure of tris-(di-methyl-amido)-bis-(di-methyl-amine)-zirconium(IV) iodide, [Zr(C2H6N)3(C2H7N)2]I. The bond lengths and bond angles are consistent with a slightly distorted trigonal-bipyramidal coordination geometry around the metal atom. N?I contacts of 3.6153?(15) and 3.5922?(14)?Å are consistent with the presence of N-H?I inter-actions. These N-H?I inter-actions link the complex cations and iodide anions into extended chains that propagate parallel to the a axis.

| S-EPMC4704753 | biostudies-literature

2,2-Bis[3,5-bis-(di-methyl-amino)-phen-yl]-1,1,1,3,3,3-hexa-methyl-tris-ilane.

Project description:The title compound, C26H48N4Si3, was synthesized by the reaction of 2,2-di-chloro-tris-ilane with 3,5-bis-(di-methyl-amino)-phenyl-lithium. In the mol-ecule, the dihedral angle between the benzene rings is 57.57 (7)° and the Si-Si-Si bond angle is 110.08 (2)°. In the crystal, mol-ecules are linked via an SiC-H⋯π(ar-yl) inter-action, forming a chain along the c-axis direction.

| S-EPMC9462273 | biostudies-literature

Crystal structure of tris-[4-(di-methyl-amino)-pyridinium] tris-(oxalato-?(2) O,O')chromate(III) tetra-hydrate.

Project description:In the title hybrid salt, (C7H11N2)3[Cr(C2O4)3]·4H2O, the central Cr(III) ion of the complex anion (point group symmetry 2) is coordinated by six O atoms from three chelating oxalate(2-) ligands in a slightly distorted octa-hedral coordination sphere. The Cr-O bond lengths vary from 1.9577?(11) to 1.9804?(11)?Å, while the chelate O-Cr-O angles range from 82.11?(6) to 93.41?(5)°. The 4-(di-methyl-amino)-pyridinium cations (one situated in a general position and one on a twofold rotation axis) are protonated at the pyridine N atoms. In the crystal, N-H?O and O-H?O hydrogen bonds link the cations and anions into a three-dimensional network. ?-? inter-actions between the pyridine rings of adjacent cations provide additional stabilization of the crystal packing, with the closest centroid-to-centroid distances being 3.541?(1) and 3.575?(1)?Å.

| S-EPMC4645054 | biostudies-literature

Crystal structure of bis[4-(di-methyl-amino)-pyridinium] bis(2-nitro-benzoate) trihydrate.

Project description:The title salt, 2C7H11N2 (+)·2C7H4NO4 (-)·3H2O, crystallized with two anions and two cations in the asymmetric unit, together with three water mol-ecules. Both 4-di-methyl-amino-pyridinium cations are protonated at their pyridine N atoms with the plane of the N(CH3)2 hetero atoms inclined to the pyridine ring by 4.5 (2) and 1.4 (2)°. In the 2-nitro-benzoate anions, the carboxyl and nitro groups are inclined to their respective benzene rings by 77.1 (3) and 20.0 (3)°, and 75.8 (2) and 20.9 (3)°. In the crystal, the anions are linked via O-H⋯O hydrogen bonds involving the water mol-ecules, forming chains along [100]. The cations are linked to these chains by N-H⋯O hydrogen bonds. The chains are linked via C-H⋯O hydrogen bonds and C-H⋯π and π-π inter-actions [inter-centroid distances range from 3.617 (1) to 3.851 (1) Å], forming a three-dimensional structure.

| S-EPMC4257197 | biostudies-literature

Crystal structure of 1,2-bis-(2,6-di-methyl-phen-yl)-3-phenyl-guanidine.

Project description:In the title compound, C23H25N3, the dihedral angles between the planes of the benzene ring and the two substituent di-methyl-phenyl rings are 60.94 (7)° and 88.08 (7)°, and the dihedral angle between the planes of the two di-methyl-phenyl rings is 58.01 (7)°. In the crystal, weak C-H⋯N inter-actions exist between adjacent mol-ecules. One of the di-methyl-phenyl rings has a small amount of π-π overlap with the phenyl ring of an adjacent mol-ecule [centroid-to-centroid distance = 3.9631 (12) Å].

| S-EPMC4518950 | biostudies-literature

1,1,1-Tris(di-methyl-amino)-2-[tris-(di-methyl-amino)-phospho-ranyl-idene]diphosphinium tetra-phenyl-borate tetra-hydro-furan monosolvate.

Project description:In the tetra-hydro-furan solvate of the title salt, C12H36N6P3 (+)·C24H20B(-)·C4H8O, the cation features short P-P bond lengths [2.1111?(11) and 2.1364?(10)?Å] and a distinctly bent P-P-P angle [104.67?(4)°] that confirm that the mol-ecule is not allene-like. In the crystal, the solvent mol-ecule is linked to the cation via a weak C-H?O hydrogen bond.

| S-EPMC4051105 | biostudies-literature

Crystal structure of bis-[4-(di-methyl-amino)-pyridinium] aqua-bis-(oxalato)oxidovanadate(IV) dihydrate.

Project description:The title organic-inorganic hybrid salt, (C7H11N2)2[V(C2O4)2O(H2O)]·2H2O, shows a distorted octa-hedral coordination environment for the vanadium(IV) atom in the anion (point group symmetry 2), with four O atoms from two symmetry-related chelating oxalate dianions and two O atoms in trans configuration from a coordinating water mol-ecule and a terminal vanadyl O atom. In the crystal, (001) layers of cations and anions alternate along [001]. The anionic layers are built up by inter-molecular O-H⋯O hydrogen bonds involving the coordinating and solvent water mol-ecules. The cationic layers are linked to the anionic layers via N-H⋯O hydrogen bonds between the pyridinium group and the non-coordinating O atoms of the oxalate group. The 4-(di-methyl-amino)-pyridinium cations are also engaged in π-π stacking with their anti-parallel neighbours [centroid-to-centroid distance = 3.686 (2) Å]. Considering all supra-molecular features, a three-dimensional network structure is accomplished.

| S-EPMC4992925 | biostudies-literature

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