Browse
Submit Data
Databases
API
Help

Dataset Information

43 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

1-Bromo-2,3,5,6-tetra-fluoro-4-nitro-benzene.

ABSTRACT: In the title compound, C(6)BrF(4)NO(2), the nitro group is twisted by 41.7 (3)° with reference to the arene ring mean plane. The main inter-actions stabilizing the crystal structure include O⋯Br contacts [3.150 (2) and 3.201 (2) Å], while F⋯F inter-actions are minor [2.863 (3)-2.908 (3) Å].

SUBMITTER: Stein M

PROVIDER: S-EPMC3151949 | biostudies-literature | 2011 Jul

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

1-Bromo-2,3,5,6-tetra-fluoro-4-nitro-benzene.

Stein Mario M Schwarzer Anke A Hulliger Jürg J Weber Edwin E

Acta crystallographica. Section E, Structure reports online 20110618 Pt 7

In the title compound, C(6)BrF(4)NO(2), the nitro group is twisted by 41.7 (3)° with reference to the arene ring mean plane. The main inter-actions stabilizing the crystal structure include O⋯Br contacts [3.150 (2) and 3.201 (2) Å], while F⋯F inter-actions are minor [2.863 (3)-2.908 (3) Å]. ...[more]

PMID: 21837056

Similar Datasets

2,3,5,6-Tetra-fluoro-1,4-bis-(trimethyl-sil-yl)benzene.

Project description:The asymmetric unit of the title compound, C(12)H(18)F(4)Si(2), contains two independent mol-ecules, both lying on inversion centers. The C(arene)-Si distances are significantly longer than in the analogous non-fluorinated compound. The packing of the mol-ecules results in a herringbone motif in the ac plane.

| S-EPMC3344037 | biostudies-literature

2,3,5,6-Tetra-fluoro-1,4-bis-(2-pyridylmethyl-eneamino-meth-yl)benzene.

Project description:The title compound, C(20)H(14)F(4)N(4), is a flexible bis-pyridine-type ligand with an extended fluorinated spacer group between the two pyridyl functions. The centroid of the central aromatic ring is situated on a crystallographic center of inversion. The dihedral angle between the pyridine ring and the central benzene ring is 63.85?(9)°. The crystal structure exhibits inter-molecular C-H?F hydrogen-bonding inter-actions.

| S-EPMC2968251 | biostudies-literature

Crystal structure of 4'-bromo-2,3,5,6-tetra-fluoro-biphenyl-4-carbo-nitrile.

Project description:The title compound, C13H4BrF4N, synthesized from 1,4'-bromo-iodo-benzene and 4-bromo-2,3,5,6-tetra-fluoro-benzo-nitrile in a coupling reaction was found to crystallize in the ortho-rhom-bic space group P212121. The two phenyl rings are rotated with respect to each other by 40.6 (6)°. The mol-ecules inter-act via aryl-perfluoroaryl stacking [3.796 (2) and 3.773 (2) Å], resulting in inter-molecular chains along the a-axis direction. C-H⋯F contacts of about 2.45 Å connect these chains. In contrast to the structure of the parent compound 4'-bromo-biphenyl-4-carbo-nitrile, CN⋯Br contacts that could have given rise to a linear arrangement of the biphenyl mol-ecules desirable for non-linear optical (NLO) materials are not observed in the packing. Instead, several Br⋯F [3.2405 (17) and 3.2777 (18) Å] and F⋯F [2.894 (2) Å] contacts of side-on type II form an inter-molecular network of zigzag chains. The crystal studied was refined as an inversion twin.

| S-EPMC4420037 | biostudies-literature

Poly[bis-(ethanol)(?4-2,3,5,6-tetra-fluoro-benzene-1,4-di-carboxyl-ato)cadmium].

Project description:In the title compound, [Cd(C8F4O4)(C2H5OH)2] n , the Cd(II) cation sits on an inversion centre and is coordinated by six O atoms from four tetra-fluoro-benzene-1,4-di-carboxyl-ate anions and two ethanol mol-ecules in a distorted octa-hedral geometry. The anionic ligand is also located on an inversion centre, and connects four Cd(II) cations, generating a two-dimensional polymeric layer parallel to the ab plane. Within the layer, the ethanol mol-ecule links F and O atoms of the nearest anionic ligands via O-H?O and O-H?F hydrogen bonds. The ethyl group of the ethanol mol-ecule is disordered over two positions with an occupancy ratio of 0.567?(10):0.433?(10).

| S-EPMC3884245 | biostudies-literature

2,3,5,6-Tetra-fluoro-1,4-bis-({[(thio-phen-2-yl)methyl-idene]amino}-meth-yl)benzene.

Project description:In the title compound, C18H12F4N2S2, a bis-thio-phenyl Schiff base ligand with a perifluorinated aromatic core, the complete molecule is generated by crystallographic inversion symmetry. The thio-phene and tetra-fluorinated benzene rings are oriented at a dihedral angle of 77.38?(4)°. The crystal structure exhibits C-H?F hydrogen bonds, resulting in supra-molecular chains along the c-axis direction.

| S-EPMC4120615 | 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

4-Bromo-1-nitro-benzene.

Project description:The non-H atoms of the title mol-ecule, C(6)H(4)BrNO(2), are essentially coplanar with an r.m.s. deviation of 0.040 Å. In the crystal, π-π stacking occurs between parallel benzene rings of adjacent mol-ecules with centroid-centroid distances of 3.643 (3) and 3.741 (3) Å. Weak inter-molecular C-H⋯O hydrogen bonding and short Br⋯O contacts [3.227 (4) 3.401 (4) Å] are also observed in the crystal structure. The crystal studied was a non-morohedral twin with a 26.1 (6)% minor component.

| S-EPMC3052147 | biostudies-literature

2,3,5,6-Tetra-fluoro-1,4-bis-({[(5-methyl-thio-phen-2-yl)methyl-idene]amino}-meth-yl)benzene.

Project description:The title compound, C20H16F4N2S2, is a flexible bis-thio-phene-type Schiff base ligand with a perfluorinated backbone. The terminal thio-phene rings are almost normal to one another with a dihedral angle of 83.8?(2)°, and they are tilted to the central tetra-fluorinated benzene ring with dihedral angles of 61.2?(2) and 77.7?(1)°. In the crystal, there are ?-? inter-actions involving the benzene ring and the thiophene ring of a symmetry-related molecule with a centroid-centroid separation of 3.699?(3)?Å.

| S-EPMC4051115 | biostudies-literature

1,3-Bis(2,3,5,6-tetra-fluoro-4-iodo-phen-oxy)-2,2-bis-[(2,3,5,6-tetra-fluoro-4-iodo-phen-oxy)meth-yl]propane.

Project description:In the crystal structure of the title compound, C29H8F16I4O4, short I⋯I and I⋯F contacts, which can be understood as halogen bonds (XBs), represent the strongest inter-molecular inter-actions, consistent with the presence of I and F atoms, and the absence of H atoms, at the periphery of the mol-ecule. In addition, π-π stacking inter-actions between tetra-fluoro-iodo-phenyl (TFIP) groups and five short F⋯F inter-actions are present.

| S-EPMC3629626 | biostudies-literature

2-(2,3,5,6-Tetra-fluoro-4-iodo-anilino)-ethanol.

Project description:The reaction of 2-amino-ethanol and iodo-penta-fluoro-benzene in the presence of K(2)CO(3) gave the title compound, C(8)H(6)F(4)INO, in high yield. The structure is characterized by double layers of mol-ecules linked by O-H⋯O and N-H⋯O hydrogen bonds, and linear C-I⋯F [I⋯F = 3.049 (2) Å] and bent C-I⋯I [I⋯I = 3.9388 (7) Å] inter-actions between pairs of nearly parallel iodo-tetra-fluoro-phenyl groups. No O⋯I or N⋯I halogen bonding is found.

| S-EPMC2915272 | 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