Information card for entry 8105736

Structure parameters

• Formula: C27 H22 Br Cl2 O P
• Calculated formula: C27 H22 Br Cl2 O P
• SMILES: c1ccccc1C1=C[P+](c2c(cccc2)O1)(c1ccccc1)c1ccccc1.C(Cl)Cl.[Br-]
• Title of publication: The crystal structure of 2,4,4-triphenyl-4H-benzo[b][1,4]oxaphosphinin-4-ium bromide – dichloromethane (1/1), C27H22BrCl2OP
• Authors of publication: Liu, Fen; Sun, Longgen; Huang, Haiyang
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2022
• Journal volume: 237
• Journal issue: 4
• Pages of publication: 509 - 511
• a: 9.0066 ± 0.0002 Å
• b: 15.4924 ± 0.0004 Å
• c: 18.511 ± 0.0004 Å
• α: 90°
• β: 95.487 ± 0.002°
• γ: 90°
• Cell volume: 2571.08 ± 0.1 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0606
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1399
• Weighted residual factors for all reflections included in the refinement: 0.1494
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No