Information card for entry 4324645

Structure parameters

• Formula: C28 H49 B Cl P Ru
• Calculated formula: C28 H49 B Cl P Ru
• SMILES: [Ru]12345([H][B]([H]1)(Cl)c1c(cc(cc1C)C)C)([P](C(C)C)(C(C)C)C(C)C)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C
• 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: 16.007 ± 0.002 Å
• b: 10.4284 ± 0.0014 Å
• c: 18.504 ± 0.003 Å
• α: 90°
• β: 106.198 ± 0.0016°
• γ: 90°
• Cell volume: 2966.2 ± 0.7 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: 0.0393
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0715
• Weighted residual factors for all reflections included in the refinement: 0.0761
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No