Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Ammonium 4,4-difluoro-1,3,2-dithia-zetin-2-ide 1,1,3,3-tetra-oxide.

ABSTRACT: The asymmetric unit of the title compound, NH(4) (+)·CF(2)NO(4)S(2) (-), consists of two crystallographically independent ammonium cations and two 4,4-difluoro-1,3,2-dithia-zetin-2-ide 1,1,3,3-tetra-oxide anions all located in general positions. The S-C-S-N rings of both crystallographically independent anions are almost planar, with the N atom bent out of the plane by 9.82?(5) and 12.82?(4)°. The structure was determined from a crystal twinned by inversion, with refined components in the ratio 0.73?(4):0.27?(4). Anions and cations are connected via hydrogen bonds (N-H?O and N-H?N) to form a three-dimensional framework. This framework is composed of two different layers parallel to the ab plane, which are built by the ammonium cations on the one hand and the complex cyclic anions on the other.

SUBMITTER: Finze M

PROVIDER: S-EPMC3393267 | biostudies-literature | 2012 Jul

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Ammonium 4,4-difluoro-1,3,2-dithia-zetin-2-ide 1,1,3,3-tetra-oxide.

Finze Maik M Reiss Guido J GJ

Acta crystallographica. Section E, Structure reports online 20120602 Pt 7

The asymmetric unit of the title compound, NH(4) (+)·CF(2)NO(4)S(2) (-), consists of two crystallographically independent ammonium cations and two 4,4-difluoro-1,3,2-dithia-zetin-2-ide 1,1,3,3-tetra-oxide anions all located in general positions. The S-C-S-N rings of both crystallographically independent anions are almost planar, with the N atom bent out of the plane by 9.82 (5) and 12.82 (4)°. The structure was determined from a crystal twinned by inversion, with refined components in the ratio ...[more]

PMID: 22807824

Similar Datasets

1,1,3,3-Tetra-tert-butyl-2,2-diisopropyl-4,4-diphenyl-cyclo-tetra-silane.

Project description:The molecule in the structure of the title compound, C34H60Si4, lies on a twofold rotation axis that passes through the two Si atoms, resulting in a planar cyclo-tetra-silane ring. The dihedral angle between the cyclo-tetra-silane ring and the phenyl ring is 68.20?(5)°. The Si-Si bonds [2.4404?(8) and 2.4576?(8)?Å] are longer than a standard Si-Si bond (2.34?Å) and the C-Si-C bond angle [97.07?(14)°] of the phenyl-substituted Si atom is smaller than the tetra-hedral bond angle (109.5°). These long bonds and small bond angle are favorable for reducing the steric hindrance among the bulky substituents.

| S-EPMC3588281 | biostudies-literature

2,2-Difluoro-4-phenyl-1,3,2-dioxaborolo[4,5-c]chromen-5-ium-2-ide.

Project description:In the crystal, the inversely oriented mol-ecules of the title compound, C(15)H(9)BF(2)O(3), form stacks along the a axis via ?-? inter-actions between parallel phenyl-chromenium fragments. Linked by a network of C-H?F inter-actions, the stacks form layers in the ac plane that are dispersively stabilized in the crystal structure. Two F atoms bonded to the B atom are located in the plane perpendicular to the planar skeleton of the mol-ecule made rigid by two intra-molecular C-H?O inter-actions.

| S-EPMC3011699 | biostudies-literature

4,4-Difluoro-1,3,5,7-tetra-methyl-4-bora-3a,4a-diaza-s-indacene.

Project description:In the title compound, C(13)H(15)BF(2)N(2), the two pyrrole rings are almost coplanar, with a dihedral angle of 3.08 (10)°. The BF(2) plane is almost perpendicular to the boron-dipyrromethene ring plane, with a dihedral angle of 89.99 (7)°.

| S-EPMC2960520 | biostudies-literature

2-(4-Meth-oxy-benzyl-idene)-2H-1,3-benzodithiole 1,1,3,3-tetra-oxide.

Project description:The title compound, C(15)H(12)O(5)S(2), crystallizes with two mol-ecules in the asymmetric unit. In both mol-ecules, the 1,3-benzodithiole plane and the aryl ring of the anisyl group are not quite coplanar; the corresponding dihedral angles are 20.4?(1) and 18.0?(1)°. ?-Stacking [with centroid-centroid distances between 3.5440?(14) and 3.8421?(14)?Å] takes place along [100] between the alternating benzodithiole benzene rings of symmetrically independent mol-ecules, and also between the anisyl groups of symmetrically related mol-ecules. Furthermore, mol-ecules are linked through C-H?O inter-actions.

| S-EPMC3297295 | biostudies-literature

Crystal structure of [tris-(4,4'-bi-pyridine)]-diium bis-(1,1,3,3-tetra-cyano-2-eth-oxy-propenide) trihydrate.

Project description:The title hydrated salt, C30H26N62+·2C9H5N4O-·3H2O, was obtained as an unexpected product from the hydro-thermal reaction between potassium 1,1,3,3-tetra-cyano-2-eth-oxy-propenide, 4,4'-bi-pyridine and iron(II) sulfate hepta-hydrate. The cation lies across a twofold rotation axis in the space group I2/a with the other components all in general positions. In the cation, the H atom linking the pyridine units is disordered over two adjacent sites having occupancies of 0.66 (4) and 0.36 (4), i.e. as N-H⋯N and N⋯H-N. The water mol-ecules of crystallization are each disordered over two sets of atomic sites, having occupancies of 0.522 (6) and 0.478 (6) for one, and 0.34 (3) and 0.16 (3) for the other, and it was not possible to reliably locate the H atoms associated with these partial-occupancy sites. In the crystal, four independent C-H⋯N hydrogen bonds link the ionic components into a three-dimensional network.

| S-EPMC5120698 | biostudies-literature

5,8-Dibromo-14,17-difluoro-2,11-dithia-[3.3]paracyclo-phane.

Project description:The title compound, C(16)H(12)Br(2)F(2)S(2) [systematic name: 1(2),1(5)-dibromo-5(2),5(5)-difluoro-2,7-dithia-1,5(1,4)-dibenzenaocta-phane], has two approximately parallel benzene rings with a dihedral angle of 1.53?(15)° between them and with a centroid-centroid distance of 3.3066?(18)?Å. In the crystal structure, mol-ecules are stacked along the a axis through an inter-molecular ?-? inter-action with a centroid-centroid distance of 3.7803?(18)?Å. Mol-ecules are also connected by a C-H?S inter-action, forming a chain along the b axis.

| S-EPMC3007411 | biostudies-literature

2-Acetyl-1,1,3,3-tetra-methyl-guanidine.

Project description:In the mol-ecule of the title compound, C(7)H(15)N(3)O, the central C atom is surrounded in a nearly ideal trigonal-planar geometry by three N atoms. The C-N bond lengths in the CN(3) unit are 1.3353?(13), 1.3463?(12) and 1.3541?(13)?Å, indicating an inter-mediate character between a single and a double bond for each C-N bond. The bonds between the N atoms and the terminal C-methyl groups all have values close to that of a typical single bond [1.4526?(13)-1.4614?(14)?Å]. In the crystal, the guanidine mol-ecules are connected by weak C-H?O and C-H?N hydrogen bonds, generating layers parallel to the ab plane.

| S-EPMC3470355 | biostudies-literature

C-H⋯O contacts in the crystal structure of 1,3-di-thiane 1,1,3,3-tetra-oxide.

Project description:The crystal structure of 1,3-di-thiane 1,1,3,3-tetra-oxide, C4H8O4S2, has been determined to examine the inter-molecular C-H⋯O hydrogen bonds in a small mol-ecule with highly polarized hydrogen atoms. The crystals are monoclinic, space group Pn, with a = 4.9472 (5), b = 9.9021 (10), c = 7.1002 (7) Å and β = 91.464 (3)° with Z = 2. The mol-ecules form two stacks parallel to the a axis with the molecules being one a translation distance from each other. This stacking involves axial hydrogen atoms on one mol-ecule and the axial oxygen atoms on the adjacent mol-ecule in the stack. None of these C-H⋯O contacts is particularly short (all are > 2.4 Å). The many C-H⋯O contacts between the two stacks involve at least one equatorial hydrogen or oxygen atom. Again, no unusually short contacts are found. The whole crystal structure basically consists of a complex network of C-H⋯O contacts with no single, linear C-H⋯O contacts, only contacts that involve two (bifurcated), and mostly three or four neighbors.

| S-EPMC7869558 | biostudies-literature

4,4-Difluoro-1,3,5,7-tetra-methyl-8-penta-fluoro-phenyl-4-bora-3a,4a-diaza-s-indacene.

Project description:In the title dye compound, C(19)H(14)BF(7)N(2), the boron-dipyrromethene core lies on a crystallographic mirror plane which bis-ects the BF(2) and penta-fluoro-phenyl groups. The dihedral angle between the penta-fluoro-phenyl ring and the tricyclic system is thus 90° by symmetry. The sp(3)-hybridized B atom has a slightly distorted tetra-hedral coordination.

| S-EPMC2983759 | biostudies-literature

1,1,3,3-Tetra-ethyl-isoindolin-2-ium chloride.

Project description:In the title compound, C(16)H(26)N(+)·Cl(-), the cations and anions form discrete centrosymetric cyclic dimers through N-H?Cl hydrogen-bonding associations with graph-set R(4) (2)(8).

| S-EPMC3295450 | 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