Information card for entry 1551201

Structure parameters

• Formula: C70 H62 B F24 Na Ni O7 P2
• Calculated formula: C70 H62 B F24 Na Ni O7 P2
• SMILES: [B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F.c12c3cc(cc1[P](c1ccccc1OC)(c1ccccc1OC)[Ni]([O]2[Na]124[O](C3)CC[O]1CC[O]4CC[O]2C)([P](C)(C)C)c1ccccc1)C
• 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: 21.7805 ± 0.0017 Å
• b: 17.3222 ± 0.0014 Å
• c: 19.7901 ± 0.0016 Å
• α: 90°
• β: 102.54 ± 0.001°
• γ: 90°
• Cell volume: 7288.4 ± 1 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0779
• Residual factor for significantly intense reflections: 0.0666
• Weighted residual factors for significantly intense reflections: 0.1861
• Weighted residual factors for all reflections included in the refinement: 0.2007
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No