Information card for entry 2237702

Structure parameters

• Chemical name: Tetraaquabis(3,5-dinitrobenzoato-κ<i>O</i>^1^)magnesium tetrahydrate
• Formula: C14 H22 Mg N4 O20
• Calculated formula: C14 H22 Mg N4 O20
• SMILES: [Mg]([OH2])([OH2])([OH2])([OH2])(OC(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1)OC(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1.O.O.O.O
• Title of publication: Tetraaquabis(3,5-dinitrobenzoato-κ<i>O</i>^1^)magnesium tetrahydrate
• Authors of publication: Smith, Graham
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 4
• Pages of publication: m215
• a: 7.1748 ± 0.0003 Å
• b: 11.7299 ± 0.0006 Å
• c: 15.0103 ± 0.0007 Å
• α: 103.224 ± 0.004°
• β: 98.569 ± 0.004°
• γ: 92.181 ± 0.004°
• Cell volume: 1212.62 ± 0.1 ų
• Cell temperature: 200 ± 1 K
• Ambient diffraction temperature: 200 ± 1 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: 0.0475
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0874
• Weighted residual factors for all reflections included in the refinement: 0.0946
• Goodness-of-fit parameter for all reflections included in the refinement: 0.944
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes