Browse
Submit Data
Databases
API
Help

Dataset Information

24 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Phenazin-5-ium bromide.

ABSTRACT: In the title compound, C(12)H(9)N(2) (+)·Br(-), the protonated tricyclic ring system is slightly twisted, with a dihedral angle of 3.9?(1)° between the two outer benzene rings. In the crystal, N-H?Br and C-H?Br hydrogen bonds link two cations and two bromide anions into centrosymmetric assemblies, which are further packed into stacks along [010] via ?-? inter-actions between the aromatic rings [centroid-centroid distance = 3.725?(4)?Å].

SUBMITTER: Zhang GX

PROVIDER: S-EPMC3394001 | biostudies-literature | 2012 Jul

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Phenazin-5-ium bromide.

Zhang Gong-Xiao GX Li Ping P Dong Jian J Chen Hong-Yu HY

Acta crystallographica. Section E, Structure reports online 20120623 Pt 7

In the title compound, C(12)H(9)N(2) (+)·Br(-), the protonated tricyclic ring system is slightly twisted, with a dihedral angle of 3.9 (1)° between the two outer benzene rings. In the crystal, N-H⋯Br and C-H⋯Br hydrogen bonds link two cations and two bromide anions into centrosymmetric assemblies, which are further packed into stacks along [010] via π-π inter-actions between the aromatic rings [centroid-centroid distance = 3.725 (4) Å]. ...[more]

PMID: 22798866

Similar Datasets

4-Allyl-morpholin-4-ium bromide.

Project description:The title compound, C(7)H(14)NO(+)·Br(-), was formed by reaction of 4-allyl-morpholine and hydrogen bromide. In the crystal, mol-ecules are connected via N-H?Br and C-H?Br hydrogen bonds, forming a three-dimensional network.

| S-EPMC3344043 | biostudies-literature

1-Allyl-2-amino-pyridin-1-ium bromide.

Project description:In the cation of the title salt, C8H11N2 (+)·Br(-), the dihedral angle between the planes of the pyridinium ring and the allyl group is 79.4?(3)°. In the crystal, N-H?Br and weak C-H?Br hydrogen bonds link the cations and anions, forming chains of alternating R 2 (1)(7) and R 4 (2)(8) rings, which run parallel to the c-axis direction. The crystal studied was an inversion twin with components in a 0.753?(12):0.247?(12) ratio.

| S-EPMC3685041 | biostudies-literature

3-Carbamoyl-1-(2-nitrobenzyl)pyridin-ium bromide.

Project description:In the title compound, C(13)H(12)N(3)O(3) (+)·Br(-), the benzene and pyridinium rings form a dihedral angle of 82.0?(1)°. In the crystal, N-H?Br and N-H?O hydrogen bonds link the components into chains along [001]. In addition, weak C-H?O and C-H?Br hydrogen bonds are observed.

| S-EPMC3344559 | biostudies-literature

2-(4-Methyl-sulfanylphen-yl)-1H-benzimidazol-3-ium bromide.

Project description:In the cation of the title compound, C(14)H(13)N(2)S(+)·Br(-), the essentially planar benzimidazole system (r.m.s. deviation = 0.0082 Å) is substituted with a 4-methyl-sulfanylphenyl ring. The dihedral angle between the benzimidazole system and the 4-methyl-sulfanylphenyl ring is 2.133 (2)°. The crystal structure is characterized by strong and highly directional inter-molecular N-H⋯Br hydrogen bonds involving the bromide ion. Moreover, C-H⋯S inter-actions result in chains of mol-ecules along the c axis. The supra-molecular assembly is further stabilized by π-π stacking inter-actions between the benzimidazole system and 4-methyl-sulfanylphenyl rings [centroid-centroid distance = 3.477 (4) Å].

| S-EPMC3051663 | biostudies-literature

3-(2-Bromo-benz-yl)-1-methyl-1H-imidazol-3-ium bromide.

Project description:In the title compound, C(11)H(12)BrN(2) (+)·Br(-), the imidazole and phenyl rings are nearly perpendicular, making a dihedral angle of 87.71?(7)°. The crystal structure is stabilized by non-classical inter-molecular C-H?Br hydrogen bonds and inversion-related mol-ecules are linked through ?-? inter-actions between the imidazole ring systems [centroid-centroid distance = 3.472?(6)?Å].

| S-EPMC3152033 | biostudies-literature

2-Ethyl-4-methyl-1<i>H</i>-imidazol-3-ium bromide.

Project description:In the title mol-ecular salt, C6H11N2 +·Br-, the components are linked by N-H⋯Br⋯H-N hydrogen bonds into C(8)chains of alternating cations and anions propagating in the b-axis direction; these chains are cross-linked in the c-axis direction by weak C-H⋯Br hydrogen bonds.

| S-EPMC9815129 | biostudies-literature

2,2'-Bipyridin-1'-ium 1-oxide bromide monohydrate.

Project description:The title compound 2,2'-bipyridin-1'-ium 1-oxide bromide crystallizes as a monohydrate, C10H9N2+·Br-·H2O. Structural disorder is observed due to the fact that protonation, as well as oxidation, of the N atoms of 2,2'-bi-pyridine occurs at either of the N atoms. The disorder extends to the remainder of the cation, with a refined occupancy rate of 0.717?(4) for the major moiety. An intra-molecular N-H?O hydrogen bond forces the bi-pyridine unit into an s-cis conformation. Each pair of neighbouring 2,2'-bipyridin-1'-ium ions forms a dimeric aggregate by hydrogen bonds between their respective N-O and the N-H functions. These dimers and hydrogen-bonding inter-actions with bromide ions and the water mol-ecule give rise to a complex supra-molecular arrangement.

| S-EPMC5947799 | biostudies-other

1-(5-Carboxy-pent-yl)-2,3,3-trimethyl-3H-indol-1-ium bromide monohydrate.

Project description:In the title compound, C(17)H(24)NO(2) (+)·Br(-)·H(2)O, the pentyl group chain in the cation extends nearly perpendicular [N-C-C-C = -64.4?(3)°] to the mean plane of the indole ring with the carboxyl end group twisted such that the dihedral angle between the mean planes of the indole and carb-oxy groups measures 43.2?(4)°. Both ions in the salt form inter-molecular hydrogen bonds (O-H?Br and O-H?O) with the water mol-ecule. As a result of the Br?H-O-H?Br inter-actions, a zigzag chain is formed in the c-axis direction. The crystal packing is influenced by the collective action of the O-H?O and O-H?Br inter-molecular inter-actions as well as ?-? stacking inter-molecular inter-actions between adjacent benzyl rings of the indole group [centroid-centroid distance = 3.721?(13)?Å] and inter-molecular C-H?? inter-actions between a methyl hydrogen and the benzyl ring of the indole group. The O-H?Br inter-actions form a distorted tetra-hedral array about the central Br atom. A MOPAC AM1 calculation provides support to these observations.

| S-EPMC2980276 | biostudies-literature

3-Allyl-1-(2-cyano-benz-yl)-2-methyl-benzimidazol-3-ium bromide.

Project description:In the title compound, C(19)H(18)N(3) (+)·Br(-), both the allyl and cyano-phenyl groups are approximately perpendicular to the central benzimidazole unit, making dihedral angles of 89.7 (2) and 85.09 (13)°, respectively. The crystal packing is dominated by C-H⋯Br inter-actions, with each anion inter-acting with five neighboring cations.

| S-EPMC2914985 | biostudies-literature

1,3-Diprop-2-ynyl-1H-imidazol-3-ium bromide.

Project description:In the title salt, C(9)H(9)N(2) (+)·Br(-), the ethynyl groups are nearly anti-parallel to each other [the angle between the two ethynyl groups is179.7?(2)°]. No classical hydrogen bonds or ?-? inter-actions are observed. The mol-ecules are linked by C-H?Br hydrogen bonds. The bromide anions are involved in inter-actions with three H atoms.

| S-EPMC2961123 | biostudies-other

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