Information card for entry 2300468

Structure parameters

• Chemical name: (2-Bromo-1,2-diphenylethenyl)benzene
• Formula: C20 H15 Br
• Calculated formula: C20 H15 Br
• SMILES: BrC(=C(c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: Does the size of a crystal matter in an X-ray crystal structure analysis of a small molecule?
• Authors of publication: Tan, Seng Lim; Ng, Seik Weng
• Journal of publication: Journal of Applied Crystallography
• Year of publication: 2014
• Journal volume: 47
• Journal issue: 4
• Pages of publication: 1443 - 1444
• a: 5.6011 ± 0.0003 Å
• b: 8.5219 ± 0.0004 Å
• c: 31.4741 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1502.32 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0407
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0734
• Weighted residual factors for all reflections included in the refinement: 0.0758
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes