Information card for entry 4075072

Structure parameters

• Formula: C53 H53 B O Ru Si
• Calculated formula: C53 H53 B O Ru Si
• SMILES: [Ru]123456789([c]%10([c]4([c]3([c]2([c]1%10C)C)C)C)C)[c]1([cH]5[cH]6[cH]7[cH]8[cH]91)[Si](OC)(c1ccccc1)c1ccccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Reactions of [Cp*Ru(H2O)(NBD)]+with Dihydrogen, Silanes, Olefins, Alkynes, and Allenes
• Authors of publication: Xue, Peng; Zhu, Jun; Liu, Sheng Hua; Huang, Xin; Ng, Weng Sang; Sung, Herman H. Y.; Williams, Ian D.; Lin, Zhenyang; Jia, Guochen
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 9
• Pages of publication: 2344
• a: 13.5964 ± 0.001 Å
• b: 15.9305 ± 0.0012 Å
• c: 19.8104 ± 0.0015 Å
• α: 90°
• β: 94.936 ± 0.001°
• γ: 90°
• Cell volume: 4275 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0444
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0743
• Weighted residual factors for all reflections included in the refinement: 0.0781
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No