Information card for entry 7054103

Structure parameters

• Formula: C13 H12 N4 O6
• Calculated formula: C13 H12 N4 O6
• SMILES: C(=O)(c1cc(cc(c1)N(=O)=O)N(=O)=O)[O-].n1c(cccc1)C[NH3+]
• Title of publication: Proton-transfer supramolecular salts resulting from 3,5-dinitrobenzoic acid and aminomethyl pyridine
• Authors of publication: Ding, Xue-Hua; Cui, Lin-Fang; Li, Yong-Hua; Wang, Shi; Huang, Wei
• Journal of publication: New Journal of Chemistry
• Year of publication: 2012
• Journal volume: 36
• Journal issue: 9
• Pages of publication: 1884
• a: 6.5494 ± 0.0013 Å
• b: 9.196 ± 0.0018 Å
• c: 23.512 ± 0.005 Å
• α: 90°
• β: 90.39 ± 0.03°
• γ: 90°
• Cell volume: 1416.1 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0781
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1351
• Weighted residual factors for all reflections included in the refinement: 0.1482
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No