Information card for entry 7114957

Structure parameters

• Formula: C64.5 H58 Ni O P2
• Calculated formula: C64.5 H58 Ni O P2
• SMILES: [Ni]1([P](C(=C(O1)[C@@H]1[C@@H](C)C2c3c(C1c1c2cccc1)cccc3)c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1.[Ni]1([P](C(=C(O1)[C@H]1[C@H](C)C2c3c(C1c1c2cccc1)cccc3)c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1.CCCCCCC
• Title of publication: The effect of bulky substituents on the olefin polymerisation behaviour of nickel catalysts bearing [P,O] chelate ligands
• Authors of publication: Gibson, Vernon C.; Tomov, Atanas; White, Andrew J. P.; Williams, David J.
• Journal of publication: Chemical Communications
• Year of publication: 2001
• Journal issue: 8
• Pages of publication: 719
• a: 22.153 ± 0.002 Å
• b: 10.8606 ± 0.001 Å
• c: 42.785 ± 0.004 Å
• α: 90°
• β: 90.675 ± 0.007°
• γ: 90°
• Cell volume: 10293.1 ± 1.6 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 5
• 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: 0.07
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for all reflections: 0.1399
• Weighted residual factors for significantly intense reflections: 0.1217
• Goodness-of-fit parameter for all reflections: 1.037
• Goodness-of-fit parameter for significantly intense reflections: 1.076
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No