Information card for entry 4348698

Structure parameters

• Formula: C27 H33 N2 Ni
• Calculated formula: C27 H33 N2 Ni
• SMILES: [Ni]1234(=C5N(CCCN5c5c(cc(cc5C)C)C)c5c(cc(cc5C)C)C)[cH]5[cH]1[cH]2[cH]3[cH]45
• Title of publication: Influence of Ring-Expanded N-Heterocyclic Carbenes on the Structures of Half-Sandwich Ni(I) Complexes: An X-ray, Electron Paramagnetic Resonance (EPR), and Electron Nuclear Double Resonance (ENDOR) Study.
• Authors of publication: Pelties, Stefan; Carter, Emma; Folli, Andrea; Mahon, Mary F.; Murphy, Damien M.; Whittlesey, Michael K.; Wolf, Robert
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 21
• Pages of publication: 11006 - 11017
• a: 9.0299 ± 0.0002 Å
• b: 30.5459 ± 0.0007 Å
• c: 9.5199 ± 0.0002 Å
• α: 90°
• β: 117.041 ± 0.003°
• γ: 90°
• Cell volume: 2338.79 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.0409
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0939
• Weighted residual factors for all reflections included in the refinement: 0.0979
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No