Information card for entry 4117705

Structure parameters

• Common name: PhDPBPhNiTHF
• Formula: C46 H41 B Ni O P2
• Calculated formula: C46 H41 B Ni O P2
• SMILES: [Ni]1234([P](c5ccccc5)(c5c(cccc5)[B]3(c3c([P]1(c1ccccc1)c1ccccc1)cccc3)[C]12=[CH]4C=CC=C1)c1ccccc1)[O]1CCCC1
• Title of publication: Reversible H2 Addition across a Nickel-Borane Unit as a Promising Strategy for Catalysis
• Authors of publication: W. Hill Harman; Jonas C. Peters
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 5080 - 5082
• a: 23.7152 ± 0.0011 Å
• b: 11.0648 ± 0.0005 Å
• c: 18.3257 ± 0.0008 Å
• α: 90°
• β: 129.973 ± 0.002°
• γ: 90°
• Cell volume: 3685.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0548
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.0895
• Weighted residual factors for all reflections included in the refinement: 0.0958
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No