Information card for entry 7003181

Structure parameters

• Formula: C45 H38 Ni O2 P2
• Calculated formula: C45 H38 Ni O2 P2
• SMILES: [Ni]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](C=C(O1)c1ccccc1OC)(c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: SHOP-type nickel complexes with alkyl substituents on phosphorus, synthesis and catalytic ethylene oligomerization
• Authors of publication: Kermagoret, Anthony; Braunstein, Pierre
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 6
• Pages of publication: 822 - 831
• a: 10.613 ± 0.0001 Å
• b: 13.469 ± 0.0002 Å
• c: 14.031 ± 0.0003 Å
• α: 76.33 ± 0.0008°
• β: 82.213 ± 0.0008°
• γ: 74.847 ± 0.0012°
• Cell volume: 1875.29 ± 0.05 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0628
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0895
• Weighted residual factors for all reflections included in the refinement: 0.0993
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No