Information card for entry 4117707

Structure parameters

• Common name: MesDPBPhNi
• Formula: C45 H39 B Ni P2
• Calculated formula: C45 H39 B Ni P2
• SMILES: [Ni]1234[P](c5ccccc5)(c5ccccc5)c5c([B]2(c2c([P]1(c1ccccc1)c1ccccc1)cccc2)[C]13=[C]4(C=C(C)C=C1C)C)cccc5
• 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: 9.9796 ± 0.0005 Å
• b: 13.1425 ± 0.0007 Å
• c: 14.6968 ± 0.0007 Å
• α: 73.94 ± 0.003°
• β: 87.331 ± 0.003°
• γ: 69.709 ± 0.003°
• Cell volume: 1734.8 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0454
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0829
• Weighted residual factors for all reflections included in the refinement: 0.0867
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No