Information card for entry 7004141

Structure parameters

• Formula: C37 H43 I3 O3 P3 Rh
• Calculated formula: C37 H39 I3 O3 P3 Rh
• SMILES: I[Rh]1(I)([P](CC[P]1(CCP(c1ccccc1)(c1ccccc1)C)c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)C.[I-].O.O
• Title of publication: A mechanistic investigation into the elimination of phosphonium salts from rhodium‒TRIPHOS complexes under methanol carbonylation conditions
• Authors of publication: Lamb, Gareth W.; Clarke, Matthew L.; Slawin, Alexandra M. Z.; Williams, Bruce
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 36
• Pages of publication: 4946 - 4950
• a: 18.916 ± 0.003 Å
• b: 11.4403 ± 0.0017 Å
• c: 20.007 ± 0.004 Å
• α: 90°
• β: 115.263 ± 0.008°
• γ: 90°
• Cell volume: 3915.5 ± 1.2 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 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: 0.1165
• Residual factor for significantly intense reflections: 0.084
• Weighted residual factors for significantly intense reflections: 0.1749
• Weighted residual factors for all reflections included in the refinement: 0.1949
• Goodness-of-fit parameter for all reflections included in the refinement: 1.141
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No