Information card for entry 7244669

Structure parameters

• Common name: IDIF
• Chemical name: Iododiflunisal
• Formula: C13 H7 F2 I O3
• Calculated formula: C13 H7 F2 I O3
• Title of publication: Static discrete disorder in the crystal structure of Iododiflunisal: On the Importance of Hydrogen Bond, Halogen Bond and π-Stacking Interactions
• Authors of publication: Barbas, Rafael; Font-Bardia, Merce; Ballesteros, Alfredo; Arsequell, Gemma; Prohens, Rafel; Frontera, Antonio
• Journal of publication: CrystEngComm
• Year of publication: 2022
• a: 16.9777 ± 0.001 Å
• b: 4.0424 ± 0.0002 Å
• c: 18.0441 ± 0.0011 Å
• α: 90°
• β: 93.412 ± 0.002°
• γ: 90°
• Cell volume: 1236.18 ± 0.12 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0394
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0908
• Weighted residual factors for all reflections included in the refinement: 0.0956
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No