Information card for entry 1513608

Structure parameters

• Common name: MesDPBPhHNiSiHPh2
• Formula: C60 H54 B Ni P2 Si
• Calculated formula: C60 H54 B Ni P2 Si
• SMILES: [Ni]12([P](c3ccccc3)(c3ccccc3)c3ccccc3[B]([H]2)(c2c(cc(cc2C)C)C)c2ccccc2[P]1(c1ccccc1)c1ccccc1)[SiH](c1ccccc1)c1ccccc1.c1ccccc1
• Title of publication: Facile Si‒H bond activation and hydrosilylation catalysis mediated by a nickel‒borane complex
• Authors of publication: MacMillan, Samantha N.; Hill Harman, W.; Peters, Jonas C.
• Journal of publication: Chemical Science
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 2
• Pages of publication: 590
• a: 12.1452 ± 0.0006 Å
• b: 20.3316 ± 0.001 Å
• c: 21.4335 ± 0.0011 Å
• α: 69.986 ± 0.003°
• β: 77.017 ± 0.003°
• γ: 82.18 ± 0.003°
• Cell volume: 4835.7 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0686
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1065
• Weighted residual factors for all reflections included in the refinement: 0.1192
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No