Information card for entry 4105806

Structure parameters

• Formula: C30 H41 Cl Ni P2
• Calculated formula: C30 H41 Cl Ni P2
• SMILES: [NiH]123(Cl)[P](c4ccccc4C4=CC=C([CH]2=[CH]34)c2ccccc2[P]1(C(C)C)C(C)C)(C(C)C)C(C)C
• Title of publication: Nickel Hydrides Supported by a Non-Innocent Diphosphine Arene Pincer: Mechanistic Studies of Nickel-Arene H-Migration and Partial Arene Hydrogenation
• Authors of publication: Sibo Lin; Michael W. Day; Theodor Agapie
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 3828 - 3831
• a: 8.6569 ± 0.0003 Å
• b: 23.2021 ± 0.0008 Å
• c: 14.5399 ± 0.0005 Å
• α: 90°
• β: 106.911 ± 0.002°
• γ: 90°
• Cell volume: 2794.17 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0397
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0476
• Weighted residual factors for all reflections included in the refinement: 0.0482
• Goodness-of-fit parameter for all reflections included in the refinement: 1.759
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No