Information card for entry 4117704

Structure parameters

• Common name: PhDPBPhNiBr
• Formula: C42 H33 B Br Ni P2
• Calculated formula: C42 H33 B Br Ni P2
• SMILES: Br[Ni]123[P](c4ccccc4)(c4ccccc4)c4c(cccc4)[B]3([C]32=CC=CC=C3)c2c([P]1(c1ccccc1)c1ccccc1)cccc2
• 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: 9.577 ± 0.0005 Å
• b: 9.8305 ± 0.0005 Å
• c: 19.7127 ± 0.001 Å
• α: 87.226 ± 0.003°
• β: 89.257 ± 0.003°
• γ: 68.802 ± 0.003°
• Cell volume: 1728.26 ± 0.16 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: 0.0517
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0945
• Weighted residual factors for all reflections included in the refinement: 0.099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No