Browse
Submit Data
Databases
API
Help

Dataset Information

16 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Crystal structure of 2-cyano-1-methyl-pyridinium tetra-fluoro-borate.

ABSTRACT: The asymmetric unit of the title salt, C7H7N2 (+)·BF4 (-), comprises two independent but nearly identical formula units. The solid-state structure comprises corrugated layers of cations and anions, formed by C-H?F hydrogen bonding, that are approximately parallel to (010). Further C-H?F hydrogen bonding consolidates the three-dimensional architecture. The sample was refined as a two-component non-merohedral twin.

SUBMITTER: Vaccaro FA

PROVIDER: S-EPMC4647419 | biostudies-literature | 2015 Oct

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Crystal structure of 2-cyano-1-methyl-pyridinium tetra-fluoro-borate.

Vaccaro Francesca A FA Koplitz Lynn V LV Mague Joel T JT

Acta crystallographica. Section E, Crystallographic communications 20150912 Pt 10

The asymmetric unit of the title salt, C7H7N2 (+)·BF4 (-), comprises two independent but nearly identical formula units. The solid-state structure comprises corrugated layers of cations and anions, formed by C-H⋯F hydrogen bonding, that are approximately parallel to (010). Further C-H⋯F hydrogen bonding consolidates the three-dimensional architecture. The sample was refined as a two-component non-merohedral twin. ...[more]

PMID: 26594429

Similar Datasets

2-Cyano-anilinium tetra-fluoro-borate.

Project description:In the title compound, C(7)H(7)N(2) (+)·BF(4) (-), the non-H atoms of the cation are almost coplanar (r.m.s. deviation = 0.035?Å). The cations and anions are connected by inter-molecular N-H?F and N-H?N hydrogen bonds, forming a two-dimensional network parallel to (10).

| S-EPMC2970182 | biostudies-literature

1-Cyano-methyl-4-aza-1-azoniabicyclo-[2.2.2]octane tetra-fluoro-borate monohydrate.

Project description:In the title compound, C(8)H(14)N(3) (+)·BF(4) (-)·H(2)O, the cation, anion and water molecule all lie on mirror planes. The BF(4) (-) anion is disordered over two orientations with occupancies refined to 0.57?(2) and 0.43?(2). The water mol-ecule is linked to the cation via an O-H?N hydrogen bond. Weak inter-molecular O-H?F, C-H?O and C-H?F hydrogen bonds consolidate the crystal packing.

| S-EPMC2979539 | biostudies-literature

Crystal structure of 2-cyano-1-methyl-pyridinium perchlorate.

Project description:The asymmetric unit of the title salt, C7H7N2 (+)·ClO4 (-), comprises two independent formula units. The solid-state structure comprises corrugated layers of cations and of anions, approximately parallel to (010). The supra-molecular layers are stabilized and connected by C-H?O hydrogen bonding to consolidate a three-dimensional architecture. A close pyridin-ium-perchlorate N?O contact [2.867?(5)?Å] is noted. The crystal was refined as an inversion twin.

| S-EPMC4645073 | biostudies-literature

Crystal structure of 2-cyano-1-methyl-pyridinium bromide.

Project description:In the title mol-ecular salt, C7H7N2 (+)·Br(-), all the non-H atoms lie on crystallographic mirror planes. The packing consists of (010) cation-anion layers, with the cations forming dimeric units via very weak pairwise C-H?N inter-actions. Weak C-H?Br inter-actions link the cations to the anions.

| S-EPMC4645077 | biostudies-literature

2-[({[Bis(pyridin-2-yl)methylidene]hydrazinecarbonyl}hydrazinylidene)(pyridin-2-yl)methyl]pyridinium tetra-fluoro-borate.

Project description:In the title compound, C(23)H(19)N(8)O(+)·BF(4) (-), one pyridine N atom is protonated. Two intra-molecular N-H?N hydrogen bonds occur. In the crystal, inter-molecular N-H?N hydrogen bond links neighboring C(23)H(19)N(8)O(+) units into cyclic supra-molecular dimers while C-H?O hydrogen bonds link the C(23)H(19)N(8)O(+) units into a two-dimensional supra-molecular network structure.

| S-EPMC3212270 | biostudies-literature

Crystal structure of tetra-methyl-ammonium 1,1,7,7-tetra-cyano-hepta-2,4,6-trienide.

Project description:The title compound, C4H12N+·C11H5N4 -, contains one tetra-methyl-ammonium cation and one 1,1,7,7-tetra-cyano-hepta-2,4,6-trienide anion in the asymmetric unit. The anion is in an all-trans conjugated C=C bonds conformation. Two terminal C(CN)2 di-nitrile moieties are slightly twisted from the polymethine main chain to which they are attached [C(CN)2/C5 dihedral angles = 6.1?(2) and 7.1?(1)°]. The C-C bond distances along the hepta-dienyl chain vary in the narrow range 1.382?(2)-1.394?(2)?Å, thus indicating the significant degree of conjugation. In the crystal, the anions are linked into zigzag chains along the [10] direction by C-H?N(nitrile) short contacts. The anti-parallel chains stack along the [110] direction with alternating separations between the neighboring anions in stacks of 3.291 and 3.504?Å. The C-H?N short contacts and stacking inter-actions combine to link the anions into layers parallel to the (01) plane and separated by columns of tetra-methyl-ammonium cations.

| S-EPMC6727047 | biostudies-literature

4-Methyl-anilinium tetra-fluoro-borate 18-crown-6 clathrate.

Project description:In the title compound, C(7)H(10)N(+)·BF(4) (-)·C(12)H(24)O(6), the proton-ated 4-methyl-anilinium cation inter-acts with 18-crown-6 forming a rotator-stator structure, (C(6)H(4)CH(3)NH(3) (+))(18-crown-6), through three bifurcated N-H?(O,O) hydrogen bonds between the ammonium groups of the cations (-NH(3)) and the O atoms of the crown ether mol-ecule. The BF(4) (-) anions, the methyl group and the protonated -NH(3) groups of the 4-methylanilinium lie on a dual axis of rotation. The 18-crown-6 unit is perpendicular to the dual axis of rotation and the mirror plane which contains the dual axis of rotation. The benzene ring of 4-methylanilinium is perpendicular to the mirror plane and parallel to the dual axis.

| S-EPMC2979430 | biostudies-literature

Cyanomethanaminium tetra-fluoro-borate.

Project description:In the title compound, C(2)H(5)N(2) (+)·BF(4) (-), the cations and anions are connected via inter-molecular N-H?F and C-H?F hydrogen bonds, forming a three-dimensional network.

| S-EPMC3007585 | biostudies-literature

Crystal structure of the co-crystal salt 2-amino-6-bromo-pyridinium 2,3,5,6-tetra-fluoro-benzoate.

Project description:The asymmetric unit of the co-crystal salt 2-amino-6-bromo-pyridinium 2,3,5,6-tetra-fluoro-benzoate, C5H6BrN2 +·C7HF4O2 -, contains one pyridinium cation and one benzoate anion. In the crystal, the amino-pyridinium cationic unit forms two hydrogen bonds to the benzoate oxygen atoms in an R 2 2(8) motif. Two pyridinium benzoate units are hydrogen bonded through self-complementary hydrogen bonds between the second amine hydrogen and a carboxyl-ate O with a second R 2 2(8) motif to form a discrete hydrogen-bonded complex containing two 2-amino-6-bromo-pyridinium moieties and two 2,3,5,6-tetra-fluoro-benzoate moieties. The 2-amino-6-bromo-pyridinium moieties ?-stack in a head-to-tail mode with a centroid-centroid separation of 3.7227?(12)?Å and adjacent tetra-fluoro-benzoates also ?-stack in a head-to-tail mode with a centroid-centroid separation of 3.6537?(13)?Å.

| S-EPMC6362662 | biostudies-literature

2,4-Diamino-6-methyl-1,3,5-triazin-1-ium tetra-fluoro-borate.

Project description:In the crystal structure of the title salt, C(4)H(8)N(5) (+)·BF(4) (-), centrosymmetrically related cations undergo base pairing via a pair of N-H?N hydrogen bonds, forming an R(2) (2)(8) ring motif. The cations and anions inter-act via N-H?F hydrogen bonds, generating supra-molecular layers parallel to ([Formula: see text]20), which are in turn linked into a three-dimensional network, forming rings of R(6) (6)(24) graph-set motif. The crystal structure is further stabilized by ?-? stacking inter-actions [centroid-centroid distance = 3.3361?(12)?Å].

| S-EPMC3201368 | 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