Information card for entry 4089235

Structure parameters

• Formula: C35 H50 B O2 P2 Rh
• Calculated formula: C35 H50 B O2 P2 Rh
• SMILES: [Rh]123([P](c4c(cccc4)[B]3(c3ccccc3)c3ccccc3[P]1(C(C)C)C(C)C)(C(C)C)C(C)C)[O]=C(O2)C(C)(C)C
• Title of publication: Boryl/Borane Interconversion and Diversity of Binding Modes of Oxygenous Ligands in PBP Pincer Complexes of Rhodium
• Authors of publication: Shih, Wei-Chun; Gu, Weixing; MacInnis, Morgan C.; Herbert, David E.; Ozerov, Oleg V.
• Journal of publication: Organometallics
• Year of publication: 2017
• Journal volume: 36
• Journal issue: 9
• Pages of publication: 1718
• a: 10.646 ± 0.003 Å
• b: 16.17 ± 0.004 Å
• c: 19.506 ± 0.005 Å
• α: 90°
• β: 96.663 ± 0.003°
• γ: 90°
• Cell volume: 3335.2 ± 1.5 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• 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: 0.0695
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0693
• Weighted residual factors for all reflections included in the refinement: 0.0747
• Goodness-of-fit parameter for all reflections included in the refinement: 0.845
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No