Information card for entry 4119941

Structure parameters

• Formula: C50 H46 B2 P4 S2
• Calculated formula: C50 H46 B2 P4 S2
• SMILES: S=P([C@@H]1[P](c2ccccc2)(c2ccccc2)[BH2][C@H](P(=S)(c2ccccc2)c2ccccc2)[P](c2ccccc2)(c2ccccc2)[BH2]1)(c1ccccc1)c1ccccc1.S=P([C@H]1[P](c2ccccc2)(c2ccccc2)[BH2][C@@H](P(=S)(c2ccccc2)c2ccccc2)[P](c2ccccc2)(c2ccccc2)[BH2]1)(c1ccccc1)c1ccccc1
• Title of publication: Facile B-H Bond Activation of Borane by Stable Carbenoid Species
• Authors of publication: Hadrien Heuclin; Samuel Y.-F. Ho; Xavier F. Le Goff; Cheuk-Wai So; Nicolas Mézailles
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 8774 - 8777
• a: 29.053 ± 0.001 Å
• b: 29.053 ± 0.001 Å
• c: 9.752 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 7128.6 ± 0.8 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 147
• Hermann-Mauguin space group symbol: P -3
• Hall space group symbol: -P 3
• Residual factor for all reflections: 0.124
• Residual factor for significantly intense reflections: 0.0885
• Weighted residual factors for significantly intense reflections: 0.2147
• Weighted residual factors for all reflections included in the refinement: 0.2357
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No