Information card for entry 2226079

Structure parameters

• Chemical name: Pyridinium 5-nitrothiophene-2-carboxylate
• Formula: C10 H8 N2 O4 S
• Calculated formula: C10 H8 N2 O4 S
• SMILES: s1c(C(=O)[O-])ccc1N(=O)=O.[nH+]1ccccc1
• Title of publication: Pyridinium 5-nitrothiophene-2-carboxylate
• Authors of publication: Yang, Xiao-Yan; Xu, Ning; Liu, Shan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 6
• Pages of publication: o1287
• a: 6.094 ± 0.0012 Å
• b: 7.339 ± 0.0015 Å
• c: 13.296 ± 0.003 Å
• α: 77.3 ± 0.03°
• β: 81.52 ± 0.03°
• γ: 71 ± 0.03°
• Cell volume: 546.6 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0484
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0756
• Weighted residual factors for all reflections included in the refinement: 0.0801
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes