Information card for entry 4117706

Structure parameters

• Common name: MesDPBPhNiBr
• Formula: C45 H39 B Br Ni P2
• Calculated formula: C45 H39 B Br Ni P2
• SMILES: Br[Ni]123[C]4(=C(C=C(C=C4C)C)C)[B]1(c1c([P]2(c2ccccc2)c2ccccc2)cccc1)c1ccccc1[P]3(c1ccccc1)c1ccccc1
• 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: 12.4313 ± 0.001 Å
• b: 14.519 ± 0.001 Å
• c: 20.8242 ± 0.0014 Å
• α: 90°
• β: 102.722 ± 0.002°
• γ: 90°
• Cell volume: 3666.3 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0616
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0809
• Weighted residual factors for all reflections included in the refinement: 0.09
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No