Information card for entry 4075074

Structure parameters

• Formula: C50 H51 B Ru
• Calculated formula: C50 H51 B Ru
• SMILES: [Ru]123456789([c]%10([c]1([c]2([c]3([c]4%10C)C)C)C)C)[c]1([cH]5[cH]6[cH]7[cH]8[cH]91)[C@H]1[C@H]2[C@H]3[C@H]4[C@@H](C1=C)[C@@H]2C[C@@H]34.[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: 12.643 ± 0.0009 Å
• b: 16.8636 ± 0.0013 Å
• c: 17.9064 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3817.8 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.045
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0732
• Weighted residual factors for all reflections included in the refinement: 0.0766
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No