Information card for entry 7126668

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: 8.4114 ± 0.0006 Å
• b: 11.119 ± 0.0008 Å
• c: 17.6646 ± 0.0011 Å
• α: 90°
• β: 103.661 ± 0.003°
• γ: 90°
• Cell volume: 1605.37 ± 0.19 ų
• Cell temperature: 253 ± 0.1 K
• Ambient diffraction temperature: 253 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0297
• Residual factor for significantly intense reflections: 0.0215
• Weighted residual factors for significantly intense reflections: 0.0467
• Weighted residual factors for all reflections included in the refinement: 0.0504
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No