Information card for entry 4324648

Structure parameters

• Formula: C28 H50 B O P Ru
• Calculated formula: C28 H50 B O P Ru
• SMILES: [Ru]123456([P](C(C)C)(C(C)C)C(C)C)([c]7([c]1([c]2([c]3([c]47C)C)C)C)C)[B](O)(c1c(cc(cc1C)C)C)([H]5)[H]6
• Title of publication: Probing Mesitylborane and Mesitylborate Ligation Within the Coordination Sphere of Cp*Ru(PiPr3)+: A Combined Synthetic, X-ray Crystallographic, and Computational Study
• Authors of publication: Kevin D. Hesp; Felix O. Kannemann; Matthew A. Rankin; Robert McDonald; Michael J. Ferguson; Mark Stradiotto
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 2431 - 2444
• a: 8.3245 ± 0.0007 Å
• b: 17.0809 ± 0.0014 Å
• c: 20.6272 ± 0.0017 Å
• α: 90°
• β: 101.578 ± 0.001°
• γ: 90°
• Cell volume: 2873.3 ± 0.4 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• 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: 0.0416
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.072
• Weighted residual factors for all reflections included in the refinement: 0.0771
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No