Information card for entry 4121708

Structure parameters

• Formula: C47 H60 N2 Ni P2
• Calculated formula: C47 H60 N2 Ni P2
• SMILES: [Ni]12([N](=Cc3c(cccc3c3c(cc(cc3C)C)C)c3c(cc(cc3C)C)C)#[N]2)[P](C(C)C)(C(C)C)c2c3c([P]1(C(C)C)C(C)C)cccc3ccc2
• Title of publication: Three-coordinate nickel carbene complexes and their one-electron oxidation products.
• Authors of publication: Iluc, Vlad M.; Hillhouse, Gregory L.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 17
• Pages of publication: 6479 - 6488
• a: 24.967 ± 0.004 Å
• b: 20.773 ± 0.003 Å
• c: 8.083 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4192.2 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1048
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for significantly intense reflections: 0.1126
• Weighted residual factors for all reflections included in the refinement: 0.1231
• Goodness-of-fit parameter for all reflections included in the refinement: 0.863
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No