Information card for entry 7052605

Structure parameters

• Formula: C10 H13 Br4 N
• Calculated formula: C10 H13 Br4 N
• SMILES: c1cccc[n+]1CC(CBr)(CBr)CBr.[Br-]
• Title of publication: Host‒guest complexes of cucurbit[8]uril with some pentaerythritol derivative guests
• Authors of publication: Li, Xian-Mei; Fan, Fan; Lu, Jing-Song; Xue, Sai-Feng; Zhang, Yun-Qian; Zhu, Qian-Jiang; Tao, Zhu; Lawrance, Geofferey A.; Wei, Gang
• Journal of publication: New Journal of Chemistry
• Year of publication: 2011
• Journal volume: 35
• Journal issue: 5
• Pages of publication: 1088
• a: 13.284 ± 0.003 Å
• b: 9.1181 ± 0.0018 Å
• c: 11.576 ± 0.002 Å
• α: 90°
• β: 97.245 ± 0.007°
• γ: 90°
• Cell volume: 1390.9 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0744
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1155
• Weighted residual factors for all reflections included in the refinement: 0.1236
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No