Information card for entry 2210517

Structure parameters

• Chemical name: Tetraaquabis(3,5-dinitrobenzoate-κ<i>O</i>)nickel(II) tetrahydrate
• Formula: C14 H22 N4 Ni O20
• Calculated formula: C14 H22 N4 Ni O20
• SMILES: [Ni](OC(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1)(OC(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1)([OH2])([OH2])([OH2])[OH2].O.O.O.O
• Title of publication: Tetraaquabis(3,5-dinitrobenzoato-κ<i>O</i>)nickel(II) tetrahydrate
• Authors of publication: Chen, Peng-Gang; Gao, Shan; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: m2623 - m2624
• a: 7.1835 ± 0.0002 Å
• b: 11.7581 ± 0.0003 Å
• c: 15.0077 ± 0.0004 Å
• α: 103.199 ± 0.001°
• β: 98.267 ± 0.001°
• γ: 92.672 ± 0.001°
• Cell volume: 1217.14 ± 0.06 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.038
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.088
• Weighted residual factors for all reflections included in the refinement: 0.097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes