Information card for entry 4336953

Structure parameters

• Formula: C58 H90 N4 Ni2 O4
• Calculated formula: C58 H90 N4 Ni2 O4
• SMILES: C(#Cc1ccc(C#C[Ni]2([N]3(O2)C(C)(C)CCCC3(C)C)O[NH+]2C(C)(C)CCCC2(C)C)cc1)[Ni]1([N]2(O1)C(C)(C)CCCC2(C)C)O[NH+]1C(C)(C)CCCC1(C)C.c1ccccc1.c1ccccc1
• 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: 13.7972 ± 0.0007 Å
• b: 10.8726 ± 0.0006 Å
• c: 18.9646 ± 0.0009 Å
• α: 90°
• β: 101.396 ± 0.001°
• γ: 90°
• Cell volume: 2788.8 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0524
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0895
• Weighted residual factors for all reflections included in the refinement: 0.0979
• 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