Information card for entry 7215748

Structure parameters

• Formula: C16 H9 F4 I N2 O
• Calculated formula: C16 H9 F4 I N2 O
• SMILES: c1(c(c(c(c(c1F)F)O)F)F)I.c1cc(ccn1)c1ccncc1
• 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: 16.0299 ± 0.0011 Å
• b: 4.0059 ± 0.0002 Å
• c: 25.154 ± 0.003 Å
• α: 90°
• β: 106.546 ± 0.009°
• γ: 90°
• Cell volume: 1548.4 ± 0.2 ų
• Cell temperature: 110 ± 0.1 K
• Ambient diffraction temperature: 110 ± 0.1 K
• Number of distinct elements: 6
• 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: 0.0724
• Residual factor for significantly intense reflections: 0.0651
• Weighted residual factors for significantly intense reflections: 0.1239
• Weighted residual factors for all reflections included in the refinement: 0.1267
• Goodness-of-fit parameter for all reflections included in the refinement: 1.325
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No