Information card for entry 2221804

Structure parameters

• Chemical name: 1<i>H</i>-Pyrrole-2-carboxylic acid
• Formula: C5 H5 N O2
• Calculated formula: C5 H5 N O2
• SMILES: O=C(c1[nH]ccc1)O
• Title of publication: 1<i>H</i>-Pyrrole-2-carboxylic acid
• Authors of publication: Tang, Gui Hong; Li, Dong Dong; Huang, Gang; Xu, Xing Yan; Zeng, Xiang Chao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 5
• Pages of publication: o1121
• a: 14.08 ± 0.003 Å
• b: 5.0364 ± 0.001 Å
• c: 14.613 ± 0.003 Å
• α: 90°
• β: 98.969 ± 0.003°
• γ: 90°
• Cell volume: 1023.6 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0691
• Residual factor for significantly intense reflections: 0.0629
• Weighted residual factors for significantly intense reflections: 0.1824
• Weighted residual factors for all reflections included in the refinement: 0.1913
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes