Information card for entry 1551200

Structure parameters

• Formula: C39 H54 Ni O3 P2
• Calculated formula: C39 H54 Ni O3 P2
• SMILES: c12c(cc(cc1C(C)(C)C)C)[P](c1c(OC)cccc1)(c1c(OC)cccc1)[Ni](O2)([P](C)(C)C)c1ccccc1.CCCCC
• Title of publication: Development of highly productive nickel‒sodium phenoxyphosphine ethylene polymerization catalysts and their reaction temperature profiles
• Authors of publication: Tran, Thi V.; Nguyen, Yennie H.; Do, Loi H.
• Journal of publication: Polymer Chemistry
• Year of publication: 2019
• Journal volume: 10
• Journal issue: 27
• Pages of publication: 3718
• a: 11.0922 ± 0.0013 Å
• b: 11.6999 ± 0.0014 Å
• c: 15.947 ± 0.0019 Å
• α: 72.262 ± 0.001°
• β: 71.267 ± 0.001°
• γ: 81.633 ± 0.001°
• Cell volume: 1864.1 ± 0.4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0556
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.159
• Weighted residual factors for all reflections included in the refinement: 0.2051
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No