Information card for entry 4076889

Structure parameters

• Formula: C96 H80 Cl2 O2 P4 Rh2
• Calculated formula: C96 H80 Cl2 O2 P4 Rh2
• SMILES: [Rh]12([Cl][Rh]3([P](c4ccc5ccccc5c4c4c([P]3(c3ccccc3)c3ccccc3)ccc3ccccc34)(c3ccccc3)c3ccccc3)[Cl]2)[P](c2ccc3ccccc3c2c2c([P]1(c1ccccc1)c1ccccc1)ccc1ccccc21)(c1ccccc1)c1ccccc1.O1CCCC1.O1CCCC1
• 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: 16.7213 ± 0.0008 Å
• b: 13.6135 ± 0.0003 Å
• c: 18.8588 ± 0.001 Å
• α: 90°
• β: 115.789 ± 0.002°
• γ: 90°
• Cell volume: 3865.4 ± 0.3 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 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: 0.0752
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1008
• Weighted residual factors for all reflections included in the refinement: 0.1113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No