Information card for entry 4064625

Structure parameters

• Formula: C36 H50 N2 Ni O2
• Calculated formula: C36 H50 N2 Ni O2
• SMILES: [Ni]12(OC(=O)CC(=C)C)(=C3N(C=CN3c3c(cccc3C(C)C)C(C)C)c3c(cccc3C(C)C)C(C)C)C[C]1(=[CH2]2)C
• Title of publication: Synthesis, Properties, and Reactivity with Carbon Dioxide of (allyl)2Ni(L) Complexes
• Authors of publication: Wu, Jianguo; Hazari, Nilay; Incarvito, Christopher D.
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 11
• Pages of publication: 3142
• a: 9.7202 ± 0.0013 Å
• b: 10.3997 ± 0.0013 Å
• c: 18.05 ± 0.002 Å
• α: 74.343 ± 0.003°
• β: 87.61 ± 0.003°
• γ: 80.908 ± 0.003°
• Cell volume: 1734.8 ± 0.4 ų
• Cell temperature: 223 K
• Ambient diffraction temperature: 223 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for all reflections included in the refinement: 0.1193
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No