Information card for entry 2200325

Structure parameters

• Chemical name: 3,5-Diiodo-4-oxo-1,4-dihydropyridine-1-acetic acid
• Formula: C7 H5 I2 N O3
• Calculated formula: C7 H5 I2 N O3
• SMILES: Ic1c(=O)c(I)cn(CC(=O)O)c1
• Title of publication: 3,5-Diiodo-4-oxo-1,4-dihydropyridine-1-acetic acid
• Authors of publication: Cox, Philip J.; Hickey, Geraldine
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 6
• Pages of publication: o495 - o497
• a: 8.5577 ± 0.0002 Å
• b: 10.7752 ± 0.0003 Å
• c: 11.0632 ± 0.0003 Å
• α: 90°
• β: 97.386 ± 0.0009°
• γ: 90°
• Cell volume: 1011.68 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.053
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for all reflections included in the refinement: 0.1364
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes