Information card for entry 7001387

Structure parameters

• Formula: C43 H38 B N6 O P Ru
• Calculated formula: C43 H38 B N6 O P Ru
• SMILES: c1ccn2[n]1[Ru]13(C(=CC(c4ccccc4)=[O]3)Cc3ccccc3)([P](c3ccccc3)(c3ccccc3)c3ccccc3)[n]3cccn3[BH]2n2ccc[n]12
• Title of publication: Reactions of Tp(NHCPh2)(PPh3)Ru‒Cl with HCCPh in the presence of H2O: insertion/hydration products
• Authors of publication: Cheng, Chih-Jen; Tong, Hung-Chun; Fong, Yih-Hsuan; Wang, Po-Yo; Kuo, Yu-Lin; Lo, Yih-Hsing; Lin, Chia-Her
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 23
• Pages of publication: 4435 - 4438
• a: 12.0445 ± 0.0004 Å
• b: 16.2358 ± 0.0005 Å
• c: 19.9628 ± 0.0008 Å
• α: 90°
• β: 99.173 ± 0.001°
• γ: 90°
• Cell volume: 3853.8 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• 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: 0.1461
• Residual factor for significantly intense reflections: 0.0851
• Weighted residual factors for significantly intense reflections: 0.2144
• Weighted residual factors for all reflections included in the refinement: 0.2639
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No