Information card for entry 7215744

Structure parameters

• Formula: C26 H29 F8 I2 N3 O4 S3
• Calculated formula: C26 H29 F8 I2 N3 O4 S3
• 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: 5.7209 ± 0.0007 Å
• b: 10.3273 ± 0.0013 Å
• c: 14.4539 ± 0.0017 Å
• α: 107.044 ± 0.011°
• β: 99.741 ± 0.01°
• γ: 92.149 ± 0.01°
• Cell volume: 801.24 ± 0.18 ų
• Cell temperature: 110 ± 0.1 K
• Ambient diffraction temperature: 110 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0695
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1024
• Weighted residual factors for all reflections included in the refinement: 0.1123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No