Information card for entry 4105807

Structure parameters

• Formula: C30 H42 Cl2 Ni2 P2
• Calculated formula: C30 H42 Cl2 Ni2 P2
• SMILES: [Ni]12345[Ni]67([Cl]1)([Cl]2)[P](c1c([C]27=[CH]6[CH]5=[C]4(c4c([P]3(C(C)C)C(C)C)cccc4)CC2)cccc1)(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: 10.9521 ± 0.0004 Å
• b: 16.7037 ± 0.0007 Å
• c: 17.0594 ± 0.0007 Å
• α: 90°
• β: 106.816 ± 0.002°
• γ: 90°
• Cell volume: 2987.4 ± 0.2 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: 0.0395
• Residual factor for significantly intense reflections: 0.0268
• Weighted residual factors for significantly intense reflections: 0.0426
• Weighted residual factors for all reflections included in the refinement: 0.0432
• Goodness-of-fit parameter for all reflections included in the refinement: 1.552
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No