Information card for entry 4065296

Structure parameters

• Formula: C44 H40 Cl O2 P2 Rh
• Calculated formula: C44 H40 Cl O2 P2 Rh
• SMILES: [Rh]12([P](c3c4[O]2c2c(C(c4ccc3)(C)C)cccc2[P]1(c1ccccc1C)c1ccccc1C)(c1c(cccc1)C)c1c(cccc1)C)(Cl)C#[O]
• 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: 11.06 ± 0.0006 Å
• b: 20.5799 ± 0.0011 Å
• c: 16.6732 ± 0.0008 Å
• α: 90°
• β: 100.689 ± 0.003°
• γ: 90°
• Cell volume: 3729.2 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.1453
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.111
• Weighted residual factors for all reflections included in the refinement: 0.1757
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No