Information card for entry 2226103

Structure parameters

• Common name: Potassium dinitro-ortho-toluate
• Chemical name: Poly[(μ~6~-2-methyl-3,5-dinitrobenzoato)potassium]
• Formula: C8 H5 K N2 O6
• Calculated formula: C8 H5 K N2 O6
• SMILES: [K+].c1(C(=O)[O-])c(c(N(=O)=O)cc(c1)N(=O)=O)C
• Title of publication: Poly[(μ~6~-2-methyl-3,5-dinitrobenzoato)potassium]
• Authors of publication: Danish, Muhammad; Saleem, Iram; Ahmad, Nazir; Starosta, Wojciech; Leciejewicz, Janusz
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 6
• Pages of publication: m616
• a: 8.1632 ± 0.0016 Å
• b: 16.998 ± 0.003 Å
• c: 7.0684 ± 0.0014 Å
• α: 90°
• β: 90.49 ± 0.03°
• γ: 90°
• Cell volume: 980.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0661
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.135
• Weighted residual factors for all reflections included in the refinement: 0.1482
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes