Information card for entry 4513051

Structure parameters

• Common name: C70 . 2 (C6Br6) . C7H8
• Formula: C83 H8 Br6
• Calculated formula: C83 H8 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: 10.8946 ± 0.0004 Å
• b: 13.5002 ± 0.0005 Å
• c: 15.8851 ± 0.0006 Å
• α: 91.327 ± 0.002°
• β: 90.019 ± 0.002°
• γ: 90.977 ± 0.002°
• Cell volume: 2335.4 ± 0.15 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: 0.0509
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0977
• Weighted residual factors for all reflections included in the refinement: 0.105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No