Information card for entry 4087244

Structure parameters

• Formula: C53 H53 N2 Ni O P
• Calculated formula: C53 H53 N2 Ni O P
• SMILES: [Ni]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)([O]=[C]1(c1ccccc1)c1ccccc1)=C1N(CCCN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
• Title of publication: Stoichiometric and Catalytic Reactivity of Ni(6-Mes)(PPh3)2
• Authors of publication: Sabater, Sara; Page, Michael J.; Mahon, Mary F.; Whittlesey, Michael K.
• Journal of publication: Organometallics
• Year of publication: 2017
• a: 14.46073 ± 0.00018 Å
• b: 15.68762 ± 0.00018 Å
• c: 18.9289 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4294.1 ± 0.09 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0323
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0722
• Weighted residual factors for all reflections included in the refinement: 0.0736
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No