Information card for entry 4106691

Structure parameters

• Formula: C62 H53 N O3 P2 Ru
• Calculated formula: C62 H53 N O3 P2 Ru
• SMILES: [Ru]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)(Oc2c(c3c(cc2)cccc3)c2c(O1)ccc1ccccc21)[N]#CC.O1CCCC1
• 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: 13.1015 ± 0.0005 Å
• b: 13.4592 ± 0.0005 Å
• c: 28.5044 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5026.3 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.0593
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0728
• Weighted residual factors for all reflections included in the refinement: 0.0812
• 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: Yes
• Has Fobs: No