Browse
Submit Data
Databases
API
Help

Dataset Information

6 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

4-Thio-carbamoylpyridin-1-ium iodide.

ABSTRACT: The title salt, C6H7N2S(+)·I(-), crystallizes with two independent cations and two anions in the asymmetric unit. In one of the cations, the dihedral angle between the pyridinium ring and the thioamide group is 28.9?(2)°; in the other it is 33.5?(2)°. In the crystal, N-H?S and C-H?S hydrogen bonds link the independent cations into pairs. These pairs form a three-dimensional network through additional N-H?I and C-H?I hydrogen bonds to the anions.

SUBMITTER: Shotonwa IO

PROVIDER: S-EPMC3998408 | biostudies-other | 2014 Mar

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

4-Thio-carbamoylpyridin-1-ium iodide.

Shotonwa Ibukun O IO Boeré René T RT

Acta crystallographica. Section E, Structure reports online 20140222 Pt 3

The title salt, C6H7N2S(+)·I(-), crystallizes with two independent cations and two anions in the asymmetric unit. In one of the cations, the dihedral angle between the pyridinium ring and the thioamide group is 28.9 (2)°; in the other it is 33.5 (2)°. In the crystal, N-H⋯S and C-H⋯S hydrogen bonds link the independent cations into pairs. These pairs form a three-dimensional network through additional N-H⋯I and C-H⋯I hydrogen bonds to the anions. ...[more]

PMID: 24765033

Similar Datasets

Indole-3-thio-uronium iodide.

Project description:In the title compound, C(9)H(10)N(3)S(+)·I(-), the indole ring system and the thiouronium group are essentially perpendicular, with a dihedral angle of 89.87?(8)°. By inter-molecular hydrogen bonding, a three-dimensional network is formed, which is additionally supported by inter-molecular C-H?? inter-actions.

| S-EPMC2915258 | biostudies-literature

3-Amino-1-methyl-pyrazin-1-ium iodide.

Project description:In the cation of the title compound, C(5)H(8)N(3) (+)·I(-), the C-N(H(2)) bond distance [1.338?(8)?Å] is at the lower end of the range for aryl amines. In the crystal structure, cations and anions are linked via N-H?I hydrogen bonds, forming centrosymmetric four-component clusters.

| S-EPMC2980151 | biostudies-literature

2,3,5-Triphenyl-2H-tetra-zol-3-ium iodide.

Project description:The asymmetric unit of the title mol-ecular salt, C(19)H(15)N(4) (+)·I(-), contains four 2,3,5-triphenyl-2H-tetra-zol-3-ium cations and five iodide anions, with two of the latter lying on crystallographic inversion centres. In each cation, the tetra-zole ring is essentially planar (r.m.s. deviations = 0.004-0.007?Å). The dihedral angles between the tetra-zole ring and its three attached benzene rings in the four independent cations are: 12.9?(4), 67.0?(4), 48.1?(4); 20.8?(4), 51.1?(4), 62.3?(4); 11.4?(4), 52.3?(4), 47.3?(4) and 6.0?(4), 85.7?(4), 43.5?(4)°. A C-H?I hydrogen bond and C-H?? inter-actions are observed in the crystal.

| S-EPMC3435649 | biostudies-literature

2-Methyl-sulfan-yl-1H-perimidin-3-ium iodide.

Project description:In the structure of the title salt C(12)H(11)N(2)S(+)·I(-), the methyl-sulfanyl group of the cation is nearly coplanar with the perimidine rings, as indicated by the C-S-C-N torsion angles of 2.9?(5) and -177.2?(3)°, respectively. The (S)C-N bond lengths in the heterocyclic ring are approximately equal [1.325?(5) and 1.326?(6)?Å] suggesting a degree of delocalization. In the crystal, cations and anions are linked via two discrete N-H?I hydrogen bonds, forming chains along the b axis.

| S-EPMC3435637 | biostudies-literature

3-Allyl-1-methyl-1H-benzotriazol-3-ium iodide.

Project description:In the crystal structure of 1-methyl-3-allyl benzotriazolium iodide, C(10)H(12)N(3) (+)·I(-), centrosymmetric dimers of coplanar cations are ?-stacked with an inter-planar distance of 3.453?(6)?Å. The iodide anions are situated above and below the formally positive charged triazolium rings.

| S-EPMC3435747 | biostudies-literature

1-Heptyl-1,3,6,8-tetraaza-tricyclo-[4.3.1.1]undecan-1-ium iodide.

Project description:The title compound C(14)H(29)N(4) (+)·I(-) salt, was obtained by the reaction of cage adamanzane-type aminal 1,3,6,8-tetra-aza-tricyclo-[4.3.1.1(3,8)]undecane with heptyl iodide. In the cation, the bond lengths and angles are within normal ranges, except for one N-C(ring) bond distance of 1.542?(3)?Å, which is unexpectedly long compared with related compounds. In the crystal, ions are linked through C-H?I hydrogen bonds. The crystal studied was a non-merohedral twin with a minor twin domain of 6.56?(5)%.

| S-EPMC3201392 | biostudies-literature

2-Hy-droxy-methyl-1,3-dimethyl-1H-benzimidazol-3-ium iodide.

Project description:In the cation of the title compound, C10H13N2O(+)·I(-), all non-H atoms, with the exception of the O atom, are essentially coplanar, with a maximum deviation of 0.04?(1)?Å. In the crystal, the cations and anions are arranged in layers parallel to (100). The cations are connected to the anions via an O-H?I hydrogen bond and there are significant ?-? stacking inter-actions between cation layers, with centroid-centroid distances in the range 3.606?(5)-3.630?(5)?Å. A weak intra-molecular C-H?O hydrogen bond is also observed. The crystal studied was an inversion twin with refined components of 0.52?(5) and 0.48?(5).

| S-EPMC3884380 | biostudies-literature

2-Thio-ureido-1H-benzimidazol-3-ium chloride monohydrate.

Project description:In the title compound, C8H9N4S(+)·Cl(-)·H2O, the cation is approximately planar, with a dihedral angle of 7.71?(8)° between the mean planes of the benzo-imidazole ring system and the thio-urea unit. In the crystal, cations, anions and water molecules of crystallization are linked by O-H?Cl, N-H?O, N-H?Cl and N-H?S hydrogen bonds into a three-dimensional network. ?-? stacking is observed between the benzene and imidazole rings of neighbouring mol-ecules, the centroid-centroid distance being 3.5774?(11)?Å.

| S-EPMC4011228 | biostudies-literature

catena-Poly[[[bis-(thio-urea-κS)copper(I)]-μ-thio-urea-κS:S] iodide acetonitrile hemisolvate].

Project description:The title complex, {[Cu(CH(4)N(2)S)(3)]I·0.5CH(3)CN}(n), was formed by the reaction of CuI and thio-urea in acetonitrile. There are two independent Cu(I) ions in the asymmetric unit which are coordinated by two terminal and two bridging thio-urea ligands to form a one-dimensional helical chain structure progagating in the a-axis direction. Each Cu(I) ion is in a distorted tetra-hedral coordination environment. The crystal structure is stabilized by weak N-H⋯S and N-H⋯I hydrogen bonds.

| S-EPMC2960929 | biostudies-literature

(Piperazin-1-ium-?N)tris-(thio-cyanato-?N)zinc(II).

Project description:Hydro-thermal reaction of NaSCN, piperazine, Zn(II) and 2,6-naphthalenedicarboxylic acid in aqueous solutions gave rise to the title complex, [Zn(NCS)(3)(C(4)H(11)N(2))]. The Zn(II) atom is four-coordinate with distorted tetra-hedral geometry and lies in a mirror plane. N-H?S hydrogen bonds assemble the mol-ecules to form a three-dimensional framework.

| S-EPMC2915073 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

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