Information card for entry 2100372

Structure parameters

• Common name: Iodoxynil
• Chemical name: 3,5-diiodo-4-hydroxybenzonitrile / polymorph C
• Formula: C7 H3 I2 N O
• Calculated formula: C7 H3 I2 N O
• SMILES: Ic1cc(cc(I)c1O)C#N
• Title of publication: 3,5-Dihalo-4-hydroxybenzonitriles: isostructures, polymorphs and solvates
• Authors of publication: Britton, Doyle
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 1
• Pages of publication: 109 - 117
• a: 15.657 ± 0.004 Å
• b: 14.32 ± 0.004 Å
• c: 7.724 ± 0.002 Å
• α: 90°
• β: 91.9 ± 0.01°
• γ: 90°
• Cell volume: 1730.8 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.024
• Residual factor for significantly intense reflections: 0.02
• Weighted residual factors for significantly intense reflections: 0.044
• Weighted residual factors for all reflections included in the refinement: 0.046
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes