Information card for entry 4081990

Structure parameters

• Formula: C38 H68 I2 P4 Rh2 S4
• Calculated formula: C38 H68 I2 P4 Rh2 S4
• SMILES: [I]1[Rh]23(c4c(cccc4P(C(C)C)(=[S]2)C(C)C)P(=[S]3)(C(C)C)C(C)C)([I][Rh]231(c1c(cccc1P(C(C)C)(=[S]2)C(C)C)P(=[S]3)(C(C)C)C(C)C)C)C
• Title of publication: CO-Induced Methyl Migration in a Rhodium Thiophosphoryl Pincer Complex and Its Comparison with Phosphine-Based Complexes: The Divergent Effects of S and P Donor Ligands
• Authors of publication: Montag, Michael; Efremenko, Irena; Leitus, Gregory; Ben-David, Yehoshoa; Martin, Jan M. L.; Milstein, David
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 23
• Pages of publication: 7163
• a: 11.701 ± 0.002 Å
• b: 16.033 ± 0.003 Å
• c: 12.54 ± 0.003 Å
• α: 90°
• β: 96.54 ± 0.03°
• γ: 90°
• Cell volume: 2337.2 ± 0.8 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0566
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.1018
• Weighted residual factors for all reflections included in the refinement: 0.1094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No