Information card for entry 2204171

Structure parameters

• Chemical name: Hexakis(1H-imidazole-κN^3^)cobalt(II) bis(dinitrobenzoate) dihydrate
• Formula: C32 H34 Co N16 O14
• Calculated formula: C32 H34 Co N16 O14
• SMILES: [Co]([n]1c[nH]cc1)([n]1c[nH]cc1)([n]1c[nH]cc1)([n]1c[nH]cc1)([n]1c[nH]cc1)[n]1c[nH]cc1.O=N(=O)c1cc(cc(N(=O)=O)c1)C(=O)[O-].O=N(=O)c1cc(cc(N(=O)=O)c1)C(=O)[O-].O.O
• Title of publication: Hexakis(1<i>H</i>-imidazole-κ<i>N</i>^3^)cobalt(II) bis(3,5-dinitrobenzoate) dihydrate
• Authors of publication: Tu-Gen Xu; Duan-Jun Xu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 9
• Pages of publication: m1218 - m1219
• a: 15.1912 ± 0.0013 Å
• b: 8.2285 ± 0.001 Å
• c: 16.7012 ± 0.0012 Å
• α: 90°
• β: 104.058 ± 0.012°
• γ: 90°
• Cell volume: 2025.1 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.046
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.079
• Weighted residual factors for all reflections included in the refinement: 0.084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes