Information card for entry 4089237

Structure parameters

• Formula: C31 H41 B F3 O3 P2 Rh S
• Calculated formula: C31 H41 B F3 O3 P2 Rh S
• SMILES: [Rh]123(OS(C(F)(F)F)(=[O]2)=O)[B](c2ccccc2)(c2c([P]3(C(C)C)C(C)C)cccc2)c2ccccc2[P]1(C(C)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: 19.246 ± 0.004 Å
• b: 10.695 ± 0.002 Å
• c: 16.624 ± 0.003 Å
• α: 90°
• β: 110.332 ± 0.002°
• γ: 90°
• Cell volume: 3208.6 ± 1.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• 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: 0.0264
• Residual factor for significantly intense reflections: 0.0223
• Weighted residual factors for significantly intense reflections: 0.0545
• Weighted residual factors for all reflections included in the refinement: 0.0568
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No