Information card for entry 1546118

Structure parameters

• Formula: C32 H52 B10 Cl O2 P3 Ru
• Calculated formula: C32 H52 B10 Cl O2 P3 Ru
• SMILES: [Ru]1234(Cl)([P](O[C]5678[B]9%10%112[C]2%12%13(O[P]1(C(C)C)C(C)C)[B]1359([H]4)[BH]34%12[BH]59%13[BH]%12%102[BH]26%11[BH]65%12[BH]572[BH]813[BH]4965)(C(C)C)C(C)C)[P](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Rapid Reversible Borane to Boryl Hydride Exchange by Metal Shuttling on the Carborane Cluster Surface
• Authors of publication: Eleazer, Bennett J.; Smith, Mark D.; Popov, Alexey A.; Peryshkov, Dmitry V.
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• a: 12.4465 ± 0.0004 Å
• b: 23.0308 ± 0.0008 Å
• c: 13.2665 ± 0.0004 Å
• α: 90°
• β: 96.239 ± 0.001°
• γ: 90°
• Cell volume: 3780.4 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0373
• Residual factor for significantly intense reflections: 0.0248
• Weighted residual factors for significantly intense reflections: 0.0568
• Weighted residual factors for all reflections included in the refinement: 0.0603
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No