Information card for entry 8102701

Structure parameters

• Chemical name: N-diphenylphosphoryl-4-bromoaniline, C~18~H~15~BrNOP
• Formula: C18 H15 Br N O P
• Calculated formula: C18 H15 Br N O P
• SMILES: Brc1ccc(NP(=O)(c2ccccc2)c2ccccc2)cc1
• Title of publication: Crystal structure of N-diphenylphosphoryl-4-bromoaniline, C18H15BrNOP
• Authors of publication: Yu Xie; Xiao-Wei Hon; Ya Wei
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2010
• Journal volume: 225
• Journal issue: 2
• Pages of publication: 349
• a: 12.441 ± 0.003 Å
• b: 8.9493 ± 0.0018 Å
• c: 15.18 ± 0.003 Å
• α: 90°
• β: 102.87 ± 0.03°
• γ: 90°
• Cell volume: 1647.7 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.095
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.0961
• Weighted residual factors for all reflections included in the refinement: 0.1066
• Goodness-of-fit parameter for all reflections included in the refinement: 0.587
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No