Information card for entry 7208556

Structure parameters

• Common name: 1,4-diiodotetrafluorobenzene
• Chemical name: 1,4-diiodotetrafluorobenzene
• Formula: C6 F4 I2
• Calculated formula: C6 F4 I2
• SMILES: c1(c(c(F)c(c(c1F)F)I)F)I
• Title of publication: Switching between halogen- and hydrogen-bonding in stoichiometric variations of a cocrystal of a phosphine oxide
• Authors of publication: Oh, Se Ye; Nickels, Christopher W.; Garcia, Felipe; Jones, William; Friščić, Tomislav
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 19
• Pages of publication: 6110
• a: 6.2187 ± 0.0003 Å
• b: 11.6168 ± 0.0007 Å
• c: 5.7876 ± 0.0005 Å
• α: 90°
• β: 93.61 ± 0.03°
• γ: 90°
• Cell volume: 417.27 ± 0.05 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 3
• 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: 0.0393
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0773
• Weighted residual factors for all reflections included in the refinement: 0.083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No