Information card for entry 4106690

Structure parameters

• Formula: C56 H42 O2 P2 Ru
• Calculated formula: C56 H42 O2 P2 Ru
• SMILES: [Ru]12345([P](c6ccccc6)(c6ccccc6)c6ccccc6)([P](c6ccccc6)(c6ccccc6)c6ccccc6)O[C]63C=Cc3ccccc3[C]2=6[C]24=[C]5(O1)C=Cc1ccccc21
• Title of publication: A Reactive Ru-Binaphtholate Building Block with Self-Tuning Hapticity
• Authors of publication: Johanna M. Blacquiere; Carolyn S. Higman; Robert McDonald; Deryn E. Fogg
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 14054 - 14062
• a: 13.0968 ± 0.0006 Å
• b: 14.0641 ± 0.0007 Å
• c: 23.0032 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4237.1 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0337
• Residual factor for significantly intense reflections: 0.0268
• Weighted residual factors for significantly intense reflections: 0.0535
• Weighted residual factors for all reflections included in the refinement: 0.0561
• 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