Information card for entry 4089238

Structure parameters

• Formula: C31 H41 B F3 O3 P2 Rh S
• Calculated formula: C31 H41 B F3 O3 P2 Rh S
• SMILES: [Rh]12([P](c3c(cccc3)[B]2(c2ccccc2)c2ccccc2[P]1(C(C)C)C(C)C)(C(C)C)C(C)C)OS(=O)(=O)C(F)(F)F
• 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: 10.407 ± 0.002 Å
• b: 16.421 ± 0.004 Å
• c: 19.039 ± 0.004 Å
• α: 90°
• β: 94.305 ± 0.003°
• γ: 90°
• Cell volume: 3244.5 ± 1.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• 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: 0.0707
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.0891
• Weighted residual factors for all reflections included in the refinement: 0.0989
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No