Information card for entry 4068201

Structure parameters

• Formula: C25 H46 B F4 O2 P2 Rh S2
• Calculated formula: C25 H46 B F4 O2 P2 Rh S2
• SMILES: [Rh]123([S]=P(c4c1c(ccc4)P(=[S]2)(C(C)C)C(C)C)(C(C)C)C(C)C)(C)[OH]C(C)(C)CC(C)=[O]3.[B](F)(F)(F)[F-]
• Title of publication: Exclusive C‒C Oxidative Addition in a Rhodium Thiophosphoryl Pincer Complex and Computational Evidence for an η3-C‒C‒H Agostic Intermediate
• Authors of publication: Montag, Michael; Efremenko, Irena; Diskin-Posner, Yael; Ben-David, Yehoshoa; Martin, Jan M. L.; Milstein, David
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 1
• Pages of publication: 505
• a: 8.8444 ± 0.0006 Å
• b: 21.2018 ± 0.0014 Å
• c: 17.7823 ± 0.0012 Å
• α: 90°
• β: 101.268 ± 0.002°
• γ: 90°
• Cell volume: 3270.2 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0563
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0892
• Weighted residual factors for all reflections included in the refinement: 0.0972
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No