Information card for entry 7241157

Structure parameters

• Chemical name: 1,4-diiodo-tetrafluorobenzene acetic acid solvate
• Formula: C10 H8 F4 I2 O4
• Calculated formula: C10 H8 F4 I2 O4
• Title of publication: New Supramolecular Heterosynthon [C-I∙∙∙O=C(carboxylate)] at Work: Engineering of the Copper Acetates Cocrystals.
• Authors of publication: Torubaev, Yury; Skabitskiy, Ivan V.
• Journal of publication: CrystEngComm
• Year of publication: 2020
• a: 15.1477 ± 0.0005 Å
• b: 4.3981 ± 0.0002 Å
• c: 11.08 ± 0.0004 Å
• α: 90°
• β: 97.422 ± 0.001°
• γ: 90°
• Cell volume: 731.98 ± 0.05 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0264
• Residual factor for significantly intense reflections: 0.0221
• Weighted residual factors for significantly intense reflections: 0.0357
• Weighted residual factors for all reflections included in the refinement: 0.0367
• Goodness-of-fit parameter for all reflections included in the refinement: 1.152
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No