Information card for entry 4068061

Structure parameters

• Formula: C47 H42 N2 Ni O2 P2
• Calculated formula: C47 H42 N2 Ni O2 P2
• SMILES: [Ni]12([P](c3ccccc3)(c3ccccc3)c3ccccc3N2c2ccccc2[P]1(c1ccccc1)c1ccccc1)C(=O)Nc1ccccc1.O1CCCC1
• Title of publication: Divergent Carbonylation Reactivity Preferences of Nickel Complexes Containing Amido Pincer Ligands: Migratory Insertion versus Reductive Elimination
• Authors of publication: Liang, Lan-Chang; Hung, Yu-Ting; Huang, Yu-Lun; Chien, Pin-Shu; Lee, Pei-Ying; Chen, Wei-Chen
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 2
• Pages of publication: 700
• a: 9.6323 ± 0.0001 Å
• b: 18.6467 ± 0.0003 Å
• c: 22.6508 ± 0.0004 Å
• α: 90°
• β: 100.805 ± 0.001°
• γ: 90°
• Cell volume: 3996.2 ± 0.1 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• 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: 0.0858
• Residual factor for significantly intense reflections: 0.0599
• Weighted residual factors for significantly intense reflections: 0.1526
• Weighted residual factors for all reflections included in the refinement: 0.1718
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No