Information card for entry 4079332

Structure parameters

• Formula: C38 H40 B N10 O4 P Ru
• Calculated formula: C38 H40 B N10 O4 P Ru
• SMILES: c1ccn2[n]1[Ru]1(C#[N]C(C)(C)C)([n]3cccn3[BH]2n2ccc[n]12)(n1nc(C(=O)OC)c(C(=O)OC)n1)[P](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Preparation, Characterization, and Reactivity of Azido Complex Containing a Tp(tBuNC)(PPh3)Ru Fragment and Ruthenium-Catalyzed Cycloaddition of Organic Azides with Alkynes in Organic and Aqueous Media
• Authors of publication: Lo, Yih-Hsing; Wang, Tsang-Hsiu; Lee, Chia-Yi; Feng, Ying-Hsuan
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 19
• Pages of publication: 6887
• a: 13.3822 ± 0.0011 Å
• b: 15.9553 ± 0.0011 Å
• c: 18.7217 ± 0.0011 Å
• α: 90°
• β: 104.678 ± 0.003°
• γ: 90°
• Cell volume: 3866.9 ± 0.5 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0927
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.0847
• Weighted residual factors for all reflections included in the refinement: 0.0979
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No