Information card for entry 4324646

Structure parameters

• Formula: C52 H49 B2 F20 P Ru
• Calculated formula: C52 H49 B2 F20 P Ru
• SMILES: [Ru]123456([P](C(C)C)(C(C)C)C(C)C)([c]7([c]4([c]3([c]2([c]17C)C)C)C)C)[B]([H]5)([H]6)c1c(cc(cc1C)C)C.Fc1c(c(F)c(F)c(F)c1F)[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
• 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: 18.8734 ± 0.0015 Å
• b: 18.095 ± 0.0015 Å
• c: 30.283 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10342.1 ± 1.6 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0509
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0804
• Weighted residual factors for all reflections included in the refinement: 0.09
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No