Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Catena-Poly[copper(I)-di-?-bromido-copper(I)-bis-[?-4-methyl-1H-1,2,4-triazole-5(4H)-thione-?(2)S:S]].

ABSTRACT: In the title coordination polymer, [CuBr(C(3)H(5)N(3)S)](n), the Cu(I) atom adopts a tetra-hdral CuS(2)Br(2) coordination geometry arising from two S-bonded 4-methyl-1H-1,2,4-triazole-3(4H)-thione ligands and two bromide ions. Both the S and Br atoms act as bridging ligands, connecting pairs of Cu(I) atoms and generating chains propagating in [100]. Inter-chain N-H?N hydrogen bonds generate layers in the ac plane. Weak intra-chain N-H?Br inter-actions also occur.

SUBMITTER: Saithong S

PROVIDER: S-EPMC3344317 | biostudies-literature | 2012 May

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

catena-Poly[copper(I)-di-μ-bromido-copper(I)-bis-[μ-4-methyl-1H-1,2,4-triazole-5(4H)-thione-κ(2)S:S]].

Saithong Saowanit S Charmant Jonathan J Pakawatchai Chaveng C

Acta crystallographica. Section E, Structure reports online 20120413 Pt 5

In the title coordination polymer, [CuBr(C(3)H(5)N(3)S)](n), the Cu(I) atom adopts a tetra-hdral CuS(2)Br(2) coordination geometry arising from two S-bonded 4-methyl-1H-1,2,4-triazole-3(4H)-thione ligands and two bromide ions. Both the S and Br atoms act as bridging ligands, connecting pairs of Cu(I) atoms and generating chains propagating in [100]. Inter-chain N-H⋯N hydrogen bonds generate layers in the ac plane. Weak intra-chain N-H⋯Br inter-actions also occur. ...[more]

PMID: 22590083

Similar Datasets

3-Benzyl-4-ethyl-1H-1,2,4-triazole-5(4H)-thione.

Project description:The title compound, C(11)H(13)N(3)S, exists in the 5-thioxo tautomeric form. The benzene ring exhibits disorder with a refined ratio of 0.77?(2):0.23?(2) for components A and B with a common bridgehead C atom. The 1,2,4-triazole ring is essentially planar, with a maximum deviation of 0.002?(3)?Å for the benzyl-substituted C atom, and forms dihedral angles of 88.94?(18) and 86.56?(49)° with the benzene rings of components A and B, respectively. The angle between the plane of the ethyl chain and the mean plane of 1,2,4-triazole ring is 88.55?(15)° and this conformation is stabilized by an intra-molecular C-H?S contact. In the crystal, pairs of N-H?S hydrogen bonds link mol-ecules into inversion dimers. ?-? inter-actions are observed between the triazole and benzene rings, with centroid-centroid separations of 3.547?(4) and 3.544?(12)?Å for components A and B, and slippages of 0.49?(6) and 0.58?(15)?Å, respectively.

| S-EPMC3569223 | biostudies-literature

4-Amino-3-phenyl-1H-1,2,4-triazole-5(4H)-thione.

Project description:In the title compound, C(8)H(8)N(4)S, the planar triazole ring forms a dihedral angle of 13.7?(2)° with the phenyl ring. The crystal structure is stabilized by inter-molecular N-H?S hydrogen-bond inter-actions, linking the mol-ecules into chains along the a axis.

| S-EPMC2961480 | biostudies-literature

Chlorido[1H-1,2,4-triazole-5(4H)-thione-?S]bis-(triphenyl-phosphane-?P)copper(I) acetronitrile monosolvate.

Project description:In the title solvate, [CuCl(C2H3N3S)(C18H15P)2]·CH3CN, the Cu(I) ion is bonded to two triphenyl-phosphane ligands, one 1H-1,2,4-triazole-5(4H)-thione ligand via its S atom and one chloride ion in a distorted CuP2SCl tetra-hedron. An intra-molecular N-H?Cl hydrogen bond, which closes an S(6) ring, helps to establish the conformation of the complex. In the crystal, N-H?Cl hydrogen bonds and C-H?? inter-actions link the components, generating (110) layers.

| S-EPMC3588355 | biostudies-literature

3-(4-Nitro-phen-yl)-1H-1,2,4-triazole-5(4H)-thione.

Project description:In the title compound, C(8)H(6)N(4)O(2)S, the 1,2,4-triazole ring and the nitro group form dihedral angles of 6.26?(13) and 9.5?(3)°, respectively, with the phenyl ring. In the crystal, the mol-ecules are linked via pairs of N-H?S hydrogen bonds, generating [010] chains which contain R(2) (2) (8) ring motifs. The crystal structure is further stabilized by ?-? stacking [centroid-centroid distance = 3.5491?(14)?Å] inter-actions.

| S-EPMC3200626 | biostudies-literature

3-Ethyl-1H-1,2,4-triazole-5(4H)-thione.

Project description:The mol-ecule of the title compound, C(4)H(7)N(3)S, exists as the thione tautomer in the solid state. The asymmetric unit consits of one mol-ecule in which all atoms are located on a crystallographic mirror plane. In the crystal, adjacent mol-ecules are linked by N-H?N and N-H?S hydrogen bonds into chains running along the a axis. ?-? stacking inter-actions between the triazole rings [centroid-centroid distance = 3.740?(1)?Å and inter-planar distance = 3.376?Å] may further stabilize the structure.

| S-EPMC3379377 | biostudies-other

3-Amino-1H-1,2,4-triazole-5(4H)-thione-4,4'-bipyridine (1/1).

Project description:The title two-component mol-ecular crystal, C(10)H(8)N(2)·C(2)H(4)N(4)S, was obtained unexpectedly by reaction of Zn(NO(3))(2)·6H(2)O, NH(4)BF(4) with 3-amino-1,2,4-triazole-5-thione (3-AMT) and 4,4'-bipyridine in water. The dihedral angle between the pyridine rings in the 4,4'-bipyridine molecule is 17.00?(13)°. In the crystal, N-H?N and N-H?S hydrogen bonds between the components lead to the formation of a three-dimensional network. Furthermore, the structure features face-to-face ?-? stacking inter-actions between the 4,4'-bipyridine and triazole rings, with a centroid-centroid distance of 2.976?(2)?Å.

| S-EPMC3470238 | biostudies-literature

3-(Adamantan-1-yl)-4-benzyl-1H-1,2,4-triazole-5(4H)-thione.

Project description:The title compound, C19H23N3S, is a functionalized triazoline-3-thione derivative. The benzyl ring is almost normal to the planar 1,2,4-triazole ring (r.m.s. deviation = 0.007?Å) with a dihedral angle of 86.90?(7)°. In the crystal, molecules are linked by pairs of N-H?S hydrogen bonds, forming inversion dimers that enclose R 2 (2)(8) loops. The crystal packing is further stabilized by weak C-H?? inter-actions that link adjacent dimeric units into supra-molecular chains extending along the a-axis direction.

| S-EPMC4120616 | biostudies-literature

3-(1-Benzofuran-2-yl)-1H-1,2,4-triazole-5(4H)-thione monohydrate.

Project description:In the title hydrate, C(10)H(7)N(3)OS·H(2)O, the essentially planar benzofuran [maximum deviation = 0.006 (1) Å] and 4,5-dihydro-1H-1,2,4-triazole [maximum deviation = 0.007 (1) Å] rings form a dihedral angle of 11.67 (6)°. In the crystal, O-H⋯N, O-H⋯S, N-H⋯O and N-H⋯S hydrogen bonds link the mol-ecules into sheets lying parallel to the bc plane. Aromatic π-π stacking inter-actions [centroid-centroid distances = 3.5078 (8)-3.6113 (8) Å] are also observed.

| S-EPMC3393331 | biostudies-literature

catena-Poly[[dibromidozinc(II)]-?-4-(3-pyrid-yl)-4H-1,2,4-triazole].

Project description:The title complex, [ZnBr(2)(C(7)H(6)N(4))](n), was formed under hydro-thermal conditions using the ligand 4-(3-pyrid-yl)-4H-1,2,4-triazole (L). The unique Zn(II) ion is coordinated by one triazole N atom, one pyridine N atom and two Br atoms in a slightly distorted tetra-hedral coordination environment. Symmetry-related Zn(II) ions are connected by bridging L ligands into chains parallel to [001] in which the Zn?Zn separation is 8.643?(7)?Å. In the crystal structure, weak inter-molecular C-H?Br hydrogen bonds link the chains into a three-dimensional network.

| S-EPMC3007524 | biostudies-literature

4-[(E)-2-Furylmethyl-eneamino]-3-phenyl-1H-1,2,4-triazole-5(4H)-thione.

Project description:In the title mol-ecule, C(13)H(10)N(4)OS, the triazole ring makes dihedral angles of 16.14?(9) and 58.51?(11)°, respectively, with the phenyl and furan rings. Intra-molecular C-H?N hydrogen bonds generate S(5) and S(6) ring motifs. In the crystal structure, centrosymmetrically related mol-ecules are linked via N-H?S hydrogen bonds to form dimeric pairs, which are inter-linked via C-H?O and C-H?? inter-actions.

| S-EPMC2962152 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

Tweets

OmicsDI Databases

PRIDE
PeptideAtlas
MassIVE
JPOST Repository
Physiome Model Repository

EGA
EVA
ENA
LINCS
PAXDB
Cell Collective

MetaboLights
Metabolomics Workbench
MetabolomeExpress
GNPS
BioModels
FAIRDOMHub

ArrayExpress
dbGaP
ExpressionAtlas
GEO
NODE

Information

Databases
Help
API
Contact us
Code on GitHub
Terms of use
Submit Data