Information card for entry 1551718

Structure parameters

• Formula: C33 H27 Br O P2
• Calculated formula: C33 H27 Br O P2
• SMILES: O=C(C=P(CP(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc(Br)cc1
• Title of publication: Crystal Structure of 4-Bromo benzoylmethylenediphenyldiphenylphosphinomethylphosphorane
• Authors of publication: SABOUNCHEI, Seyyed Javad; SAMIEE, Sepideh; MORALES-MORALES, David; HERNANDEZ-ORTEGA, Simon
• Journal of publication: X-ray Structure Analysis Online
• Year of publication: 2011
• Journal volume: 27
• Pages of publication: 3
• a: 13.3489 ± 0.0016 Å
• b: 18.933 ± 0.002 Å
• c: 11.3211 ± 0.0014 Å
• α: 90°
• β: 101.735 ± 0.002°
• γ: 90°
• Cell volume: 2801.4 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• 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: 0.0711
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0682
• Weighted residual factors for all reflections included in the refinement: 0.0727
• Goodness-of-fit parameter for all reflections included in the refinement: 0.887
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No