Information card for entry 7010601

Structure parameters

• Formula: C36 H15 B F15 O P
• Calculated formula: C36 H15 B F15 O P
• SMILES: P(=[O][B](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Organophosphoryl adducts of tris(pentafluorophenyl)borane; crystal and molecular structure of B(C6F5)3·Ph3PO
• Authors of publication: Beckett, Michael A.; Brassington, David S.; Light, Mark E.; Hursthouse, Michael B.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2001
• Journal issue: 11
• Pages of publication: 1768
• a: 31.0247 ± 0.0004 Å
• b: 9.4124 ± 0.0002 Å
• c: 22.5961 ± 0.0003 Å
• α: 90°
• β: 105.957 ± 0.0009°
• γ: 90°
• Cell volume: 6344.19 ± 0.18 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.062
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0934
• Weighted residual factors for all reflections included in the refinement: 0.1031
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No