Information card for entry 4065295

Structure parameters

• Formula: C41 H34 Cl3 O2 P2 Rh
• Calculated formula: C41 H34 Cl3 O2 P2 Rh
• SMILES: [Rh]1([P](c2cccc3C(c4cccc([P]1(c1ccccc1)c1ccccc1)c4Oc23)(C)C)(c1ccccc1)c1ccccc1)(Cl)C#[O].ClCCl
• 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: 11.952 ± 0.013 Å
• b: 18.106 ± 0.02 Å
• c: 17.351 ± 0.019 Å
• α: 90°
• β: 95.47 ± 0.018°
• γ: 90°
• Cell volume: 3738 ± 7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0524
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0763
• Weighted residual factors for all reflections included in the refinement: 0.0838
• 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: Yes
• Has Fobs: No