Information card for entry 4068025

Structure parameters

• Formula: C31 H34 N2 Ni O
• Calculated formula: C31 H34 N2 Ni O
• SMILES: [Ni]1(OC(=CC=[N]1c1c(cccc1C(C)C)C(C)C)c1c2ccccc2ccc1)([n]1ccccc1)C
• Title of publication: Ligand Steric and Electronic Effects on β-Ketiminato Neutral Nickel(II) Olefin Polymerization Catalysts
• Authors of publication: Song, Dong-Po; Shi, Xin-Cui; Wang, Yong-Xia; Yang, Ji-Xing; Li, Yue-Sheng
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 3
• Pages of publication: 966
• a: 9.7228 ± 0.0006 Å
• b: 12.8586 ± 0.0007 Å
• c: 13.0135 ± 0.0008 Å
• α: 60.709 ± 0.001°
• β: 85.788 ± 0.001°
• γ: 69.607 ± 0.001°
• Cell volume: 1320.62 ± 0.14 ų
• Cell temperature: 185 ± 2 K
• Ambient diffraction temperature: 185 ± 2 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 all reflections: 0.0408
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0884
• Weighted residual factors for all reflections included in the refinement: 0.0925
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No