Information card for entry 4336950

Structure parameters

• Formula: C20 H38 N2 Ni O2
• Calculated formula: C20 H38 N2 Ni O2
• SMILES: [Ni]1(C#C)([N]2(O1)C(C)(C)CCCC2(C)C)[O][NH+]1C(C)(C)CCCC1(C)C
• 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: 13.6684 ± 0.0006 Å
• b: 11.5267 ± 0.0005 Å
• c: 14.3518 ± 0.0006 Å
• α: 90°
• β: 92.658 ± 0.0006°
• γ: 90°
• Cell volume: 2258.72 ± 0.17 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0388
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.0813
• Weighted residual factors for all reflections included in the refinement: 0.0874
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No