Information card for entry 4076891

Structure parameters

• Formula: C45 H32 Cl O2 P2 Rh
• Calculated formula: C45 H32 Cl O2 P2 Rh
• SMILES: [Rh]1(Cl)([P](c2ccc3ccccc3c2c2c(P(=[O]1)(c1ccccc1)c1ccccc1)ccc1ccccc21)(c1ccccc1)c1ccccc1)C#[O]
• Title of publication: Stoichiometric and Catalytic Oxidation of BINAP by Dioxygen in a Rhodium(I) Complex
• Authors of publication: Bunten, Kevin A.; Farrar, David H.; Poë, Anthony J.; Lough, Alan
• Journal of publication: Organometallics
• Year of publication: 2002
• Journal volume: 21
• Journal issue: 16
• Pages of publication: 3344
• a: 11.9532 ± 0.0004 Å
• b: 11.7459 ± 0.0004 Å
• c: 13.5388 ± 0.0004 Å
• α: 90°
• β: 108.612 ± 0.0018°
• γ: 90°
• Cell volume: 1801.45 ± 0.1 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0642
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.0848
• Weighted residual factors for all reflections included in the refinement: 0.0905
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.7122 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No