Information card for entry 8107165

Structure parameters

• Formula: C6 H7 I N2 O2
• Calculated formula: C6 H7 I N2 O2
• SMILES: C(=O)(c1c[nH+]cc(c1)N)O.[I-]
• Title of publication: The crystal structure of 3-amino-5-carboxypyridin-1-ium iodide, C6H7IN2O2
• Authors of publication: Cui, Mengbing; Li, Yong; Chen, Heng; Wang, Hui; Zeng, Yan
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2022
• Journal volume: 237
• Journal issue: 4
• Pages of publication: 605 - 606
• a: 7.4522 ± 0.0004 Å
• b: 7.4741 ± 0.0005 Å
• c: 8.3144 ± 0.0005 Å
• α: 90.036 ± 0.003°
• β: 99.808 ± 0.003°
• γ: 117.724 ± 0.002°
• Cell volume: 402.25 ± 0.04 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0171
• Residual factor for significantly intense reflections: 0.0156
• Weighted residual factors for significantly intense reflections: 0.0362
• Weighted residual factors for all reflections included in the refinement: 0.0367
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No