Information card for entry 7232579

Structure parameters

• Formula: C14 H8 F4 I2 O3
• Calculated formula: C14 H8 F4 I2 O3
• Title of publication: Halogen bonding of the aldehyde oxygen atom in cocrystals of aromatic aldehydes and 1,4-diiodotetrafluorobenzene
• Authors of publication: Nemec, Vinko; Fotović, Luka; Vitasović, Toni; Cinčić, Dominik
• Journal of publication: CrystEngComm
• Year of publication: 2019
• Journal volume: 21
• Journal issue: 21
• Pages of publication: 3251
• a: 7.6135 ± 0.0005 Å
• b: 28.68 ± 0.002 Å
• c: 7.4414 ± 0.0007 Å
• α: 90°
• β: 98.956 ± 0.007°
• γ: 90°
• Cell volume: 1605.1 ± 0.2 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 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: 0.0811
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1105
• Weighted residual factors for all reflections included in the refinement: 0.1215
• Goodness-of-fit parameter for all reflections included in the refinement: 1.196
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No