Information card for entry 7215742

Structure parameters

• Formula: C7 H F4 I O2
• Calculated formula: C7 H F4 I O2
• SMILES: C(=O)(c1c(c(c(c(c1F)F)I)F)F)O
• Title of publication: Competition and cooperation: hydrogen and halogen bonding in co-crystals involving 4-iodotetrafluorobenzoic acid, 4-iodotetrafluorophenol and 4-bromotetrafluorophenol
• Authors of publication: Takemura, Akihiro; McAllister, Linda J.; Karadakov, Peter B.; Pridmore, Natalie E.; Whitwood, Adrian C.; Bruce, Duncan W.
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 20
• Pages of publication: 4254
• a: 6.7596 ± 0.0002 Å
• b: 31.6474 ± 0.0008 Å
• c: 7.9922 ± 0.0003 Å
• α: 90°
• β: 108.548 ± 0.003°
• γ: 90°
• Cell volume: 1620.91 ± 0.09 ų
• Cell temperature: 110 ± 0.1 K
• Ambient diffraction temperature: 110 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.035918
• Residual factor for significantly intense reflections: 0.034122
• Weighted residual factors for significantly intense reflections: 0.0808
• Weighted residual factors for all reflections included in the refinement: 0.084841
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04612
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No