Information card for entry 4087245

Structure parameters

• Formula: C47 H49 N2 Ni O P
• Calculated formula: C47 H49 N2 Ni O P
• SMILES: [Ni]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)([O]=[CH]1c1ccccc1)=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: 11.8383 ± 0.0003 Å
• b: 16.6312 ± 0.0003 Å
• c: 20.5323 ± 0.0003 Å
• α: 90°
• β: 97.9629 ± 0.0019°
• γ: 90°
• Cell volume: 4003.53 ± 0.14 ų
• Cell temperature: 150.01 ± 0.1 K
• Ambient diffraction temperature: 150.01 ± 0.1 K
• Number of distinct elements: 6
• 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: 0.0639
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.1119
• Weighted residual factors for all reflections included in the refinement: 0.1187
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No