Information card for entry 4119942

Structure parameters

• Formula: C52 H50 B2 Cl4 P4 S2
• Calculated formula: C52 H50 B2 Cl4 P4 S2
• SMILES: [BH2]1[C@H](P(c2ccccc2)(c2ccccc2)=S)[P](c2ccccc2)(c2ccccc2)[BH2][C@@H](P(c2ccccc2)(c2ccccc2)=S)[P]1(c1ccccc1)c1ccccc1.C(Cl)Cl.C(Cl)Cl
• 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: 10.873 ± 0.001 Å
• b: 19.366 ± 0.001 Å
• c: 15.726 ± 0.001 Å
• α: 90°
• β: 130.732 ± 0.004°
• γ: 90°
• Cell volume: 2509.3 ± 0.3 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 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: 0.0354
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0746
• Weighted residual factors for all reflections included in the refinement: 0.0773
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No