Information card for entry 2208249

Structure parameters

• Chemical name: Potassium 3,5-dinitrobenzoate
• Formula: C7 H3 K N2 O6
• Calculated formula: C7 H3 K N2 O6
• SMILES: [K+].N(=O)(=O)c1cc(C(=O)[O-])cc(c1)N(=O)=O
• Title of publication: Potassium 3,5-dinitrobenzoate
• Authors of publication: Yan-Ping Du; Man-Cheng Hu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 3
• Pages of publication: m496 - m497
• a: 10.15 ± 0.003 Å
• b: 17.715 ± 0.004 Å
• c: 7.066 ± 0.002 Å
• α: 90°
• β: 133.075 ± 0.003°
• γ: 90°
• Cell volume: 928.1 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.044
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.1215
• Weighted residual factors for all reflections included in the refinement: 0.1291
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes