Information card for entry 4513052

Structure parameters

• Common name: C70 . C6Br6 . C6H6
• Formula: C82 H6 Br6
• Calculated formula: C82 H6 Br6
• Title of publication: Waves of Halogen‒Halogen Bond Formation in the Cocrystallization of Hexabromobenzene and 1,2,4,5-Tetrabromobenzene with C70
• Authors of publication: Ghiassi, Kamran B.; Wescott, Joseph; Chen, Susanne Y.; Balch, Alan L.; Olmstead, Marilyn M.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 5
• Pages of publication: 2480
• a: 10.1941 ± 0.0011 Å
• b: 13.0528 ± 0.0013 Å
• c: 34.839 ± 0.004 Å
• α: 92.7676 ± 0.0015°
• β: 91.2288 ± 0.0015°
• γ: 93.6104 ± 0.0015°
• Cell volume: 4619.7 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0776
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.1648
• Weighted residual factors for all reflections included in the refinement: 0.1779
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchroton
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No