Information card for entry 4324647

Structure parameters

• Formula: C28 H50 B P Ru
• Calculated formula: C28 H50 B P Ru
• SMILES: [Ru]12345([P](C(C)C)(C(C)C)C(C)C)([c]6([c]4([c]3([c]2([c]16C)C)C)C)C)[H][BH](c1c(cc(cc1C)C)C)[H]5
• 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: 10.411 ± 0.0009 Å
• b: 12.7595 ± 0.001 Å
• c: 21.3876 ± 0.0017 Å
• α: 89.6667 ± 0.0009°
• β: 85.9052 ± 0.001°
• γ: 87.6112 ± 0.001°
• Cell volume: 2831.4 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0455
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0956
• Weighted residual factors for all reflections included in the refinement: 0.1029
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No