Information card for entry 7050784

Structure parameters

• Chemical name: Benzene/Dibromine Molecular Complex 1:1
• Formula: C6 H6 Br2
• Calculated formula: C6 H6 Br2
• SMILES: c1ccccc1.BrBr
• Title of publication: Molecular structures of the metastable charge-transfer complexes of benzene (and toluene) with bromine as the pre-reactive intermediates in electrophilic aromatic bromination
• Authors of publication: Vasilyev, Alexandr V.; Lindeman, Sergey V.; Kochi, Jay K.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2002
• Journal volume: 26
• Journal issue: 5
• Pages of publication: 582
• a: 8.721 ± 0.002 Å
• b: 8.721 ± 0.002 Å
• c: 8.701 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 573.1 ± 0.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 3
• Space group number: 154
• Hermann-Mauguin space group symbol: P 32 2 1
• Hall space group symbol: P 32 2"
• Residual factor for all reflections: 0.0759
• Residual factor for significantly intense reflections: 0.0634
• Weighted residual factors for all reflections: 0.1781
• Weighted residual factors for significantly intense reflections: 0.1438
• Goodness-of-fit parameter for all reflections: 1.171
• Goodness-of-fit parameter for significantly intense reflections: 1.18
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No