Information card for entry 4065293

Structure parameters

• Formula: C45 H40 B Cl6 F4 I N O2 P2 Rh
• Calculated formula: C45 H40 B Cl6 F4 I N O2 P2 Rh
• SMILES: [Rh]12(I)([P](c3cccc4C(c5c([O]2c34)c([P]1(c1ccccc1)c1ccccc1)ccc5)(C)C)(c1ccccc1)c1ccccc1)([N]#CC)C(=O)C.[B](F)(F)(F)[F-].C(Cl)(Cl)Cl.C(Cl)(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: 21.1082 ± 0.0011 Å
• b: 11.818 ± 0.0006 Å
• c: 21.4341 ± 0.0012 Å
• α: 90°
• β: 114.744 ± 0.001°
• γ: 90°
• Cell volume: 4856 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 10
• 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: 0.0766
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.0884
• Weighted residual factors for all reflections included in the refinement: 0.1036
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No