Information card for entry 4115025

Structure parameters

• Common name: ((dippe)Ni(h2-1,4-dicyanobenzene)
• Formula: C22 H36 N2 Ni P2
• Calculated formula: C22 H36 N2 Ni P2
• SMILES: [Ni]12([P](C(C)C)(C(C)C)CC[P]1(C(C)C)C(C)C)[N]#[C]2c1ccc(cc1)C#N
• Title of publication: Cleavage of Carbon-Carbon Bonds in Aromatic Nitriles Using Nickel(0)
• Authors of publication: Juventino J. Garcia; Nicole M. Brunkan; William D. Jones
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 9547 - 9555
• a: 15.2478 ± 0.0007 Å
• b: 22.2907 ± 0.001 Å
• c: 29.1393 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9904 ± 0.8 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1438
• Residual factor for significantly intense reflections: 0.0705
• Weighted residual factors for significantly intense reflections: 0.1708
• Weighted residual factors for all reflections included in the refinement: 0.2097
• Goodness-of-fit parameter for all reflections included in the refinement: 0.847
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No