Information card for entry 4079336

Structure parameters

• Formula: C36 H40 B F6 N7 O P2 Ru
• Calculated formula: C36 H40 B F6 N7 O P2 Ru
• SMILES: c1ccn2[n]1[Ru]1(C#[N]C(C)(C)C)(=C3CCCO3)([P](c3ccccc3)(c3ccccc3)c3ccccc3)[n]3cccn3[BH]2n2ccc[n]12.[P](F)(F)(F)(F)(F)[F-]
• 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: 10.6308 ± 0.0001 Å
• b: 21.975 ± 0.0003 Å
• c: 18.3342 ± 0.0002 Å
• α: 90°
• β: 91.856 ± 0.001°
• γ: 90°
• Cell volume: 4280.84 ± 0.08 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 8
• 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: 0.066
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1604
• Weighted residual factors for all reflections included in the refinement: 0.17
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No