Information card for entry 7050785

Structure parameters

• Chemical name: Toluene/Dibromine Molecular Complex 1:1
• Formula: C7 H8 Br2
• Calculated formula: C7 H8 Br2
• 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: 5.5163 ± 0.0012 Å
• b: 11.715 ± 0.002 Å
• c: 13.551 ± 0.003 Å
• α: 79.761 ± 0.003°
• β: 80.887 ± 0.003°
• γ: 85.556 ± 0.004°
• Cell volume: 849.8 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0755
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for all reflections: 0.1018
• Weighted residual factors for significantly intense reflections: 0.0803
• Goodness-of-fit parameter for all reflections: 1.037
• Goodness-of-fit parameter for significantly intense reflections: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No