Information card for entry 2211382

Structure parameters

• Chemical name: Diaqua(3,5-dinitrobenzoato)bis[4,4,5,5-tetramethyl-2-(4-pyridyl)imidazolin- 1-oxyl 3-oxide]copper(II)
• Formula: C38 H42 Cu N10 O18
• Calculated formula: C38 H42 Cu N10 O18
• SMILES: [OH2][Cu]([n]1ccc(cc1)C1=N(C(C([N]1=O)(C)C)(C)C)=O)([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)(OC(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1)[OH2]
• Title of publication: Diaqua(3,5-dinitrobenzoato)bis[4,4,5,5-tetramethyl-2-(4-pyridyl)imidazolin-1-oxyl 3-oxide]copper(II)
• Authors of publication: Chen-Xi Zhang; Li-Juan An; Dong-Lan Sun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: m3345 - m3346
• a: 10.123 ± 0.003 Å
• b: 10.198 ± 0.003 Å
• c: 10.81 ± 0.003 Å
• α: 78.517 ± 0.004°
• β: 85.848 ± 0.005°
• γ: 85.374 ± 0.004°
• Cell volume: 1088.2 ± 0.5 ų
• Cell 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: 0.0899
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.0921
• Weighted residual factors for all reflections included in the refinement: 0.1038
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes