Browse
Submit Data
Databases
API
Help

Dataset Information

8 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

1-(4-Bromo-phen-yl)ferrocene.

ABSTRACT: In the title compound, [Fe(C(5)H(5))(C(11)H(8)Br)], the distance of the Fe atom from the centroids of the unsubstituted and substituted cyclo-penta-dienyl (Cp) rings is 1.644?(1) and 1.643?(1)?Å, respectively. The ferrocenyl moiety deviates from an eclipsed geometry, with marginally tilted Cp rings and an inter-planar angle between the Cp and benzene rings of 13.0?(4)°. The crystal structure is stabilized by C-H?? inter-actions between a cyclo-penta-dienyl H atom and the cyclo-penta-dienyl ring of a neighbouring mol-ecule.

SUBMITTER: Nyamori VO

PROVIDER: S-EPMC2959700 | biostudies-literature | 2008 Oct

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

1-(4-Bromo-phen-yl)ferrocene.

Nyamori Vincent O VO Bala Muhammad D MD

Acta crystallographica. Section E, Structure reports online 20081009 Pt 11

In the title compound, [Fe(C(5)H(5))(C(11)H(8)Br)], the distance of the Fe atom from the centroids of the unsubstituted and substituted cyclo-penta-dienyl (Cp) rings is 1.644 (1) and 1.643 (1) Å, respectively. The ferrocenyl moiety deviates from an eclipsed geometry, with marginally tilted Cp rings and an inter-planar angle between the Cp and benzene rings of 13.0 (4)°. The crystal structure is stabilized by C-H⋯π inter-actions between a cyclo-penta-dienyl H atom and the cyclo-penta-dienyl ring ...[more]

PMID: 21580832

Similar Datasets

(2-Bromo-acet-yl)ferrocene.

Project description:In the title mol-ecule, [Fe(C(5)H(5))(C(7)H(6)BrO)], the C atoms of the substituted ring have disparate Fe-C bond lengths compared with the unsubstituted ring. In the bromo-acetyl residue, the Br and O atoms are co-planar [the O-C-C-Br torsion angle is 5.7?(4)°] and are syn to each other. Helical supra-molecular chains along the b axis are formed in the crystal structure mediated by C-H?O contacts; the carbonyl-O atom is bifurcated. The chains are linked into layers by C-H??(unsubstituted ring) inter-actions that stack along the a-axis direction.

| S-EPMC3238761 | biostudies-literature

1-[(2,3,4,5,6-Penta-fluoro-phen-yl)ethyn-yl]ferrocene.

Project description:The mol-ecular structure of the title compound, [Fe(C(5)H(5))(C(13)H(4)F(5))], consists of a ferrocenyl group and a 2,3,4,5,6-penta-fluoro-benzene group linked through an ethyne spacer. The crystal packing is dominated by inter-molecular C-H?F hydrogen bonds, C-F?? inter-actions between the penta-fluoro-benzene groups [F?centroid distances = 3.882?(2) and 3.884?(2)?Å] and ?-? inter-actions between the penta-fluoro-benzene and cyclo-penta-dienyl rings [centroid-centroid distance = 3.741?(1)?Å].

| S-EPMC3007523 | biostudies-literature

(5-Bromo-2-hydroxy-phen-yl)(phen-yl)methanone.

Project description:In the title compound, C(13)H(9)BrO(2), the mol-ecular conformation is stabilized by an intra-molecular O-H?O hydrogen bond. In the crystal structure, weak inter-molecular C-H?O hydrogen-bonding inter-actions link the mol-ecules into chains along the c-axis direction.

| S-EPMC2959262 | biostudies-literature

(5-Bromo-2-hydroxy-phen-yl)(phen-yl)methanone.

Project description:In the title compound, C(13)H(9)BrO(2), the dihedral angle between the aromatic ring planes is 53.6?(1)°. The crystal structure is stabilized by intra-molecular O-H?O and inter-molecular C-H?O hydrogen bonding and C-H?? inter-actions.

| S-EPMC2960004 | biostudies-literature

(4-{[(Pyridin-4-yl)methyl-idene]amino}-phen-yl)ferrocene.

Project description:The asymetric unit of the title compound, [Fe(C5H5)(C17H13N2)], contains two independent mol-ecules whose conformations differ, especially in the 4-{(pyridin-4-yl)methyl-idene]amino}-phenyl unit where one is flipped by almost 180°. The cyclo-penta-dienyl rings of the ferrocene unit also exhibit different staggered conformations: in one mol-ecule the conformation is staggered by 9.43?(2)° and in the other by 24.46?(1)° from an ideal eclipsed geometry. The plane of the benzene ring is tilted away from the ferrocene group in both mol-ecules, with dihedral angles of 6.97?(1) and 10.30?(2)°. The benzene ring is also slightly twisted from the plane of the pyridine ring, with dihedral angles of 5.98?(2) and 6.51?(2)° in the two mol-ecules.

| S-EPMC3588778 | biostudies-literature

4-Bromo-N-(4-bromo-phen-yl)aniline.

Project description:In the title compound, C(12)H(9)Br(2)N, the dihedral angle between the benzene rings is 47.32?(5)°, whereas the pitch angles, or the angles between the mean plane of each aryl group 'propeller blade' and the plane defined by the aryl bridging C-N-C angle, are 18.1?(2) and 31.7?(2)°. No inter-molecular N-H hydrogen bonding is present in the crystal; however, there is a short inter-molecular Br?Br contact of 3.568?(1)?Å.

| S-EPMC3100017 | biostudies-literature

4-Bromo-2-(5-bromo-thio-phen-2-yl)-1-[(5-bromo-thio-phen-2-yl)meth-yl]-5,6-dimethyl-1H-benzimidazole.

Project description:The title compound, C18H13Br3N2S2, was obtained via the reaction of N-bromo-succinamide with 5,6-dimethyl-2-(thio-phen-2-yl)-1-[(thio-phen-2-yl)meth-yl]-1H-benzimidazole. The compound exhibits rotational disorder of the 5-bromo-thio-phen-2-yl substituent with a refined major:minor occupancy ratio of 0.876?(7):0.124?(7). The 5-bromo-thio-phen-2-yl mean plane is canted to the benzimidazole plane by 20.0?(4) and 21?(4)° in the major and minor components, respectively. In the crystal, weak C-H?N inter-actions link the mol-ecules into infinite C(7) chains along the 21 axes.

| S-EPMC3998606 | biostudies-literature

1,1'-Bis[bis-(4-meth-oxy-phen-yl)phosphan-yl]ferrocene.

Project description:In the crystal structure of the title substituted ferrocene complex, [Fe(C??H??O?P)?], the Fe(II) atom lies on a twofold rotation axis, giving an eclipsed cyclo-penta-dienyl conformation with a ring centroid separation of 3.292?(7)?Å and an Fe-C bond-length range of 2.0239?(15)-2.0521?(15)?Å. In the ligand, the cyclo-penta-dienyl ring forms dihedral angles of 60.36?(6) and 82.93?(6)° with the two benzene rings of the diphenyl-phosphine group, while the dihedral angle between the benzene rings is 67.4?(5)°.

| S-EPMC3393188 | biostudies-literature

1,1'-Bis[bis-(4-tert-butyl-phen-yl)meth-yl]ferrocene.

Project description:The molecule of the title compound, [Fe(C26H31)2], is located on an inversion center. The two cyclopentadienyl rings exhibit a staggered conformation, which results from the bulky bis(4-tert-butylphenyl)methyl substituents situated on opposite sides of the molecule.

| S-EPMC3588715 | biostudies-literature

(2E)-1-(2-Bromo-phen-yl)-3-(4-bromo-phen-yl)prop-2-en-1-one.

Project description:The title compound, C(15)H(10)Br(2)O, is a chalcone with 2-bromo-phenyl and 4-bromo-phenyl rings bonded to opposite sides of a propenone group. The dihedral angle between mean planes of the benzene rings is 71.3 (1)°. The angle between the mean plane of the prop-2-ene-1-one group and the mean planes of the 2-bromo-phenyl and 4-bromo-phenyl rings are 64.2 (9) and 71.3 (1)°, respectively. A weak inter-molecular C-H⋯O inter-action and two weak C-Br⋯π inter-actions are observed, which contribute to the stability of the crystal packing.

| S-EPMC3006939 | 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