Information card for entry 7126671

Structure parameters

• Formula: C12 H12 F4 I2 N2
• Calculated formula: C12 H12 F4 I2 N2
• Title of publication: Mechanochemical reactions of cocrystals: comparing theory with experiment in the making and breaking of halogen bonds in the solid state.
• Authors of publication: Arhangelskis, Mihails; Topić, Filip; Hindle, Poppy; Tran, Ricky; Morris, Andrew J.; Cinčić, Dominik; Friščić, Tomislav
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 59
• Pages of publication: 8293 - 8296
• a: 6.7231 ± 0.0005 Å
• b: 14.097 ± 0.001 Å
• c: 17.5147 ± 0.0013 Å
• α: 76.882 ± 0.003°
• β: 80.884 ± 0.003°
• γ: 78.615 ± 0.002°
• Cell volume: 1573.6 ± 0.2 ų
• Cell temperature: 173 ± 0.1 K
• Ambient diffraction temperature: 173 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0686
• Residual factor for significantly intense reflections: 0.0632
• Weighted residual factors for significantly intense reflections: 0.1806
• Weighted residual factors for all reflections included in the refinement: 0.1899
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No