Information card for entry 4121709

Structure parameters

• Formula: C47 H60 Ni P2
• Calculated formula: C47 H60 Ni P2
• SMILES: [Ni]1([P](C(C)C)(c2c3c([P]1(C(C)C)C(C)C)cccc3ccc2)C(C)C)=Cc1c(cccc1c1c(cc(C)cc1C)C)c1c(C)cc(C)cc1C
• 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: 11.0989 ± 0.0018 Å
• b: 12.179 ± 0.002 Å
• c: 16.802 ± 0.003 Å
• α: 89.432 ± 0.003°
• β: 78.88 ± 0.004°
• γ: 64.572 ± 0.003°
• Cell volume: 2005.8 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0697
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1024
• Weighted residual factors for all reflections included in the refinement: 0.1073
• Goodness-of-fit parameter for all reflections included in the refinement: 0.907
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No