Information card for entry 4087243

Structure parameters

• Formula: C48 H51 N2 Ni P
• Calculated formula: C48 H51 N2 Ni P
• SMILES: [Ni]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)(=C2N(CCCN2c2c(cc(cc2C)C)C)c2c(cc(cc2C)C)C)[CH2]=[CH]1c1ccccc1
• 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: 11.93635 ± 0.00008 Å
• b: 12.47592 ± 0.00007 Å
• c: 26.36052 ± 0.00016 Å
• α: 90°
• β: 99.2626 ± 0.0006°
• γ: 90°
• Cell volume: 3874.34 ± 0.04 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0332
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0798
• Weighted residual factors for all reflections included in the refinement: 0.0813
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No