Information card for entry 4069651

Structure parameters

• Formula: C22 H25 Cl O2 Ru
• Calculated formula: C22 H25 Cl O2 Ru
• SMILES: [Ru]1234(Cl)(C#[O])(C#[O])[c]5([c]1([c]2([c]13c(c2c(C(C(=C2C)C)C)c([c]451)C)C)C)C)C
• Title of publication: Reactions of Dihydrooctamethyl-s-indacene and 1,2,3,4,7-Pentamethylindene with Ru3(CO)12: Intramolecular sp3C−H Activation
• Authors of publication: Xu, Kun; Li, Bin; Xu, Shansheng; Song, Haibin; Wang, Baiquan
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 15
• Pages of publication: 4438
• a: 13.86 ± 0.003 Å
• b: 15.713 ± 0.003 Å
• c: 18.749 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4083.2 ± 1.5 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0786
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.1389
• Weighted residual factors for all reflections included in the refinement: 0.1512
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No