Information card for entry 4065294

Structure parameters

• Formula: C45 H42 Cl2 I O2 P2 Rh
• Calculated formula: C45 H42 Cl2 I O2 P2 Rh
• SMILES: [Rh]12(I)([P](c3cccc4C(c5cccc([P]1(c1c(cccc1)C)c1ccccc1C)c5[O]2c34)(C)C)(c1ccccc1C)c1ccccc1C)C#[O].C(Cl)Cl
• Title of publication: Mechanistic Study of Rhodium/xantphos-Catalyzed Methanol Carbonylation
• Authors of publication: Williams, Gary L.; Parks, Christopher M.; Smith, C. Robert; Adams, Harry; Haynes, Anthony; Meijer, Anthony J. H. M.; Sunley, Glenn J.; Gaemers, Sander
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 22
• Pages of publication: 6166
• a: 11.4822 ± 0.001 Å
• b: 21.8589 ± 0.0019 Å
• c: 16.7669 ± 0.0015 Å
• α: 90°
• β: 104.477 ± 0.002°
• γ: 90°
• Cell volume: 4074.7 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• 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: 0.1194
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.1383
• Weighted residual factors for all reflections included in the refinement: 0.1703
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No