Information card for entry 4066020

Structure parameters

• Formula: C40 H52 N Ni O2 P
• Calculated formula: C40 H52 N Ni O2 P
• SMILES: [Ni]1(Oc2c(cc(cc2C=[N]1c1c(cccc1C(C)C)C(C)C)C(C)(C)C)C(O)(c1ccccc1)c1ccccc1)([P](C)(C)C)C
• Title of publication: Ethylene Polymerization Characteristics of an Electron-Deficient Nickel(II) Phenoxyiminato Catalyst Modulated by Non-Innocent Intramolecular Hydrogen Bonding†
• Authors of publication: Delferro, Massimiliano; McInnis, Jennifer P.; Marks, Tobin J.
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 21
• Pages of publication: 5040
• a: 11.6789 ± 0.0001 Å
• b: 12.5998 ± 0.0002 Å
• c: 14.3988 ± 0.0002 Å
• α: 109.437 ± 0.001°
• β: 106.588 ± 0.001°
• γ: 95.916 ± 0.001°
• Cell volume: 1868.34 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0495
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0826
• Weighted residual factors for all reflections included in the refinement: 0.0892
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No