Information card for entry 7118702

Structure parameters

• Chemical name: [(Z,E)Me2I2TTF]2 Br CH3CN
• Formula: C18 H15 Br I4 N S8
• Calculated formula: C18 H15 Br I4 N S8
• Title of publication: Correlating conduction properties with the molecular symmetry: segregation of Z and E isomers in the charge-assisted, halogen-bonded cocrystal [(Z,E)-Me2I2TTF]2Br.
• Authors of publication: Jeannin, Olivier; Canadell, Enric; Auban-Senzier, Pascale; Fourmigué, Marc
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 2
• Pages of publication: 308 - 311
• a: 7.888 ± 0.002 Å
• b: 27.12 ± 0.007 Å
• c: 14.215 ± 0.004 Å
• α: 90°
• β: 95.259 ± 0.01°
• γ: 90°
• Cell volume: 3028.1 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0908
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.1143
• Weighted residual factors for all reflections included in the refinement: 0.142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No