Information card for entry 2211305

Structure parameters

• Chemical name: Diaquabis(3,5-dinitrobenzoato)bis[4,4,5,5-tetramethyl-2-(4-pyridyl)- 4,5-dihydro-1H-imidazole-1-oxyl-3-oxide]cobalt(II)
• Formula: C38 H42 Co N10 O18
• Calculated formula: C38 H42 Co N10 O18
• SMILES: c1cc(cc[n]1[Co](OC(=O)c1cc(N(=O)=O)cc(c1)N(=O)=O)([OH2])([n]1ccc(cc1)C1=N(C(C([N]1=O)(C)C)(C)C)=O)(OC(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1)[OH2])C1=N(C(C(C)([N]1=O)C)(C)C)=O
• Title of publication: Diaquabis(3,5-dinitrobenzoato)bis[4,4,5,5-tetramethyl-2-(4-pyridyl)-4,5-dihydro-1<i>H</i>-imidazole-1-oxyl-3-oxide]cobalt(II)
• Authors of publication: Chen-Xi Zhang; Yu-Ying Zhang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: m3293 - m3294
• a: 10.11 ± 0.004 Å
• b: 10.29 ± 0.003 Å
• c: 10.656 ± 0.004 Å
• α: 79.004 ± 0.005°
• β: 87.806 ± 0.005°
• γ: 85.999 ± 0.006°
• Cell volume: 1085.2 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0491
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0819
• Weighted residual factors for all reflections included in the refinement: 0.0884
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes