Information card for entry 1545528

Structure parameters

• Formula: C45 H38 B F15 N2 O P2
• Calculated formula: C45 H38 B F15 N2 O P2
• SMILES: P12(=PC2=[O][B](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)N(c2c(C(C)C)cccc2C(C)C)CCN1c1c(C(C)C)cccc1C(C)C
• Title of publication: (Phosphanyl)phosphaketenes as building blocks for novel phosphorus heterocycles
• Authors of publication: Hansmann, Max M.; Ruiz, David A.; Liu, Liu (Leo); Jazzar, Rodolphe; Bertrand, Guy
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• Journal volume: 8
• Journal issue: 5
• Pages of publication: 3720
• a: 14.0829 ± 0.0009 Å
• b: 20.6872 ± 0.0019 Å
• c: 15.9795 ± 0.0014 Å
• α: 90°
• β: 99.559 ± 0.005°
• γ: 90°
• Cell volume: 4590.8 ± 0.7 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• 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: 0.1148
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.1234
• Weighted residual factors for all reflections included in the refinement: 0.1501
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No