Information card for entry 4031743

Structure parameters

• Formula: C32 H53 Cl N2 Ni
• Calculated formula: C32 H53 Cl N2 Ni
• SMILES: [Ni]1234(Cl)(=C5N(C=CN5C5CCCCCCCCCCC5)C5CCCCCCCCCCC5)[cH]5[cH]1[cH]2[cH]3[cH]45
• Title of publication: Half-sandwich nickel(II) complexes bearing 1,3-di(cycloalkyl)imidazol-2-ylidene ligands.
• Authors of publication: Yau, Johnathon; Hunt, Kaarel E.; McDougall, Laura; Kennedy, Alan R.; Nelson, David J.
• Journal of publication: Beilstein journal of organic chemistry
• Year of publication: 2015
• Journal volume: 11
• Pages of publication: 2171 - 2178
• a: 8.5685 ± 0.0002 Å
• b: 13.9639 ± 0.0003 Å
• c: 25.1631 ± 0.0006 Å
• α: 90°
• β: 97.719 ± 0.002°
• γ: 90°
• Cell volume: 2983.48 ± 0.12 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• 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: 0.0587
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1037
• Weighted residual factors for all reflections included in the refinement: 0.1145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No