Information card for entry 4022673

Structure parameters

• Common name: Compound 1
• Formula: C19 H16 Br O P
• Calculated formula: C19 H16 Br O P
• SMILES: P(=O)(Cc1ccc(Br)cc1)(c1ccccc1)c1ccccc1
• Title of publication: Expedient Synthesis of Substituted (Diphenylphosphinoylmethyl)benzenes
• Authors of publication: Sean P. Bew; Rebecca A. Brimage; David L. Hughes; Laurent Legentil; Sunil V. Sharma; Martin A. Wilson
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 2655 - 2658
• a: 5.6636 ± 0.0006 Å
• b: 17.462 ± 0.0017 Å
• c: 16.2007 ± 0.0013 Å
• α: 90°
• β: 101.992 ± 0.008°
• γ: 90°
• Cell volume: 1567.2 ± 0.3 ų
• Cell temperature: 140 ± 1 K
• Ambient diffraction temperature: 140 ± 1 K
• Number of distinct elements: 5
• 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: 0.0443
• Residual factor for significantly intense reflections: 0.0277
• Weighted residual factors for significantly intense reflections: 0.0659
• Weighted residual factors for all reflections included in the refinement: 0.069
• Goodness-of-fit parameter for all reflections included in the refinement: 0.963
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No