Information card for entry 4079478

Structure parameters

• Formula: C61 H49 B O P3 Rh
• Calculated formula: C61 H49 B O P3 Rh
• SMILES: [Rh]12(C#[O])([P](c3c([B]([H]2)(c2ccccc2[P]1(c1ccccc1)c1ccccc1)c1ccccc1)cccc3)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Synthesis of a Rhodium Complex Featuring the Rh‒H‒B Linkage via a Hydride Migration from Rhodium to Borane: Study on the Electronic Deviation Induced by the Presence of the Boron Moiety
• Authors of publication: Kameo, Hajime; Nakazawa, Hiroshi
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 21
• Pages of publication: 7476
• a: 11.7585 ± 0.001 Å
• b: 11.5795 ± 0.0009 Å
• c: 37.049 ± 0.003 Å
• α: 90°
• β: 93.683 ± 0.004°
• γ: 90°
• Cell volume: 5034.1 ± 0.7 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.1187
• Residual factor for significantly intense reflections: 0.0813
• Weighted residual factors for significantly intense reflections: 0.1069
• Weighted residual factors for all reflections included in the refinement: 0.1169
• Goodness-of-fit parameter for all reflections included in the refinement: 1.182
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No