Information card for entry 2228858

Structure parameters

• Common name: cobalt(II) 3,5-dinitrosalicylate tetrahydrate
• Chemical name: <i>catena</i>-Poly[[[diaquacobalt(II)]-μ-(3,5-dinitro-2-oxidobenzoato)- κ^3^<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^1'^-[tetraaquacobalt(II)]-μ-(3,5- dinitro-2-oxidobenzoato)-κ^3^<i>O</i>^1^:<i>O</i>^1'^,<i>O</i>^2^] dihydrate]
• Formula: C14 H20 Co2 N4 O22
• Calculated formula: C14 H20 Co2 N4 O22
• SMILES: [Co]12([OH2])([OH2])(Oc3c(cc(N(=O)=O)cc3N(=O)=O)C(=[O]1)O[Co]([OH2])([OH2])([OH2])[OH2])Oc1c(cc(N(=O)=O)cc1N(=O)=O)C(=[O]2)O[Co]([OH2])([OH2])([OH2])([OH2])OC1=[O][Co]2(Oc3c1cc(N(=O)=O)cc3N(=O)=O)([OH2])([OH2])Oc1c(cc(N(=O)=O)cc1N(=O)=O)C(=O)O2.O.O.O.O
• Title of publication: <i>catena</i>-Poly[[[diaquacobalt(II)]-μ-(3,5-dinitro-2-oxidobenzoato)-κ^3^<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^1'^-[tetraaquacobalt(II)]-μ-(3,5-dinitro-2-oxidobenzoato)-κ^3^<i>O</i>^1^:<i>O</i>^1'^,<i>O</i>^2^] dihydrate]
• Authors of publication: Smith, Graham; Wermuth, Urs D.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 1
• Pages of publication: m119 - m120
• a: 6.8188 ± 0.0003 Å
• b: 7.7366 ± 0.0004 Å
• c: 11.3671 ± 0.0005 Å
• α: 92.658 ± 0.004°
• β: 96.313 ± 0.004°
• γ: 94.515 ± 0.004°
• Cell volume: 593.26 ± 0.05 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0266
• Residual factor for significantly intense reflections: 0.0225
• Weighted residual factors for significantly intense reflections: 0.0598
• Weighted residual factors for all reflections included in the refinement: 0.0608
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes