Information card for entry 1520283

Structure parameters

• Formula: C25 H23 B Br O2 P
• Calculated formula: C25 H23 B Br O2 P
• SMILES: [Br-].c1(ccccc1)[P+](c1ccccc1)(c1ccccc1)Cc1cccc(c1)B(O)O
• Title of publication: C31H33O2BBrP
• Authors of publication: Tizzard, Graham J.; Hursthouse, Michael B.; Spencer, John
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2009
• Pages of publication: 1047
• a: 9.8278 ± 0.0004 Å
• b: 9.4884 ± 0.0005 Å
• c: 12.0388 ± 0.0005 Å
• α: 90°
• β: 94.74 ± 0.003°
• γ: 90°
• Cell volume: 1118.78 ± 0.09 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0565
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.0799
• Weighted residual factors for all reflections included in the refinement: 0.0846
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No