Information card for entry 4336946

Structure parameters

• Formula: C18 H36 N2 Ni O2
• Calculated formula: C18 H36 N2 Ni O2
• SMILES: CC1(C)CCCC(C)(C)[N]21O[Ni]12[N]2(C(C)(C)CCCC2(C)C)O1
• Title of publication: Metal-Ligand Synergistic Effects in the Complex Ni(η2-TEMPO)2: Synthesis, Structures, and Reactivity
• Authors of publication: Derek Isrow; Nathan J. DeYonker; Anjaneyulu Koppaka; Perry J. Pellechia; Charles Edwin Webster; Burjor Captain
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 13882 - 13893
• a: 8.1165 ± 0.0004 Å
• b: 10.6126 ± 0.0005 Å
• c: 11.6382 ± 0.0006 Å
• α: 90°
• β: 107.224 ± 0.003°
• γ: 90°
• Cell volume: 957.52 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.036
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.083
• Weighted residual factors for all reflections included in the refinement: 0.0879
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No