Information card for entry 2227120

Structure parameters

• Chemical name: 3-Nitro-5-(4-pyridinio)benzoate
• Formula: C12 H8 N2 O4
• Calculated formula: C12 H8 N2 O4
• SMILES: N(=O)(=O)c1cc(C(=O)[O-])cc(c1)c1cc[nH+]cc1
• Title of publication: 3-Nitro-5-(4-pyridinio)benzoate
• Authors of publication: Zhao, Xiao-Jun; Hao, Cheng-Jun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: o2106
• a: 16.1215 ± 0.0014 Å
• b: 37.126 ± 0.003 Å
• c: 7.1317 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4268.5 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0903
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1036
• Weighted residual factors for all reflections included in the refinement: 0.1178
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes