Information card for entry 2234759

Structure parameters

• Chemical name: 2-Hydroxyanilinium 3,5-dinitrobenzoate
• Formula: C13 H11 N3 O7
• Calculated formula: C13 H11 N3 O7
• SMILES: C(=O)(c1cc(cc(c1)N(=O)=O)N(=O)=O)[O-].c1(ccccc1[NH3+])O
• Title of publication: 2-Hydroxyanilinium 3,5-dinitrobenzoate
• Authors of publication: Zhao, Qun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: o1535
• a: 9.4988 ± 0.0019 Å
• b: 6.0803 ± 0.0012 Å
• c: 12.109 ± 0.002 Å
• α: 90°
• β: 95.21 ± 0.03°
• γ: 90°
• Cell volume: 696.5 ± 0.2 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1144
• Residual factor for significantly intense reflections: 0.0835
• Weighted residual factors for significantly intense reflections: 0.1998
• Weighted residual factors for all reflections included in the refinement: 0.2176
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes