Information card for entry 4120126

Structure parameters

• Common name: 4
• Formula: C49 H50 B O P3 Ru
• Calculated formula: C49 H50 B O P3 Ru
• SMILES: O(C(C)(C)C)[Ru]12[P](c3ccccc3)(C[B](C[P]2(c2ccccc2)c2ccccc2)(C[P]1(c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: Silane-Isocyanide Coupling Involving 1,1-Insertion of XylNC into the Si-H Bond of a σ-Silane Ligand
• Authors of publication: Mark C. Lipke; T. Don Tilley
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 10298 - 10301
• a: 17.261 ± 0.005 Å
• b: 13.944 ± 0.004 Å
• c: 20.315 ± 0.005 Å
• α: 90°
• β: 107.815 ± 0.004°
• γ: 90°
• Cell volume: 4655 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.2072
• Residual factor for significantly intense reflections: 0.1084
• Weighted residual factors for significantly intense reflections: 0.2887
• Weighted residual factors for all reflections included in the refinement: 0.3209
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No