Information card for entry 8104655

Structure parameters

• Formula: C12 H16 I2 N4 O5
• Calculated formula: C12 H16 I2 N4 O5
• Title of publication: The crystal structure of 2-amino-3-carboxypyridin-1-ium iodide hemihydrate, C6H8IN2O2.5
• Authors of publication: Huang, Guang
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2021
• Journal volume: 236
• Journal issue: 5
• Pages of publication: 1021 - 1022
• a: 9.83 ± 0.0004 Å
• b: 5.3338 ± 0.0002 Å
• c: 17.404 ± 0.0008 Å
• α: 90°
• β: 105.493 ± 0.002°
• γ: 90°
• Cell volume: 879.36 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.0168
• Residual factor for significantly intense reflections: 0.0139
• Weighted residual factors for significantly intense reflections: 0.0298
• Weighted residual factors for all reflections included in the refinement: 0.0306
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No