Information card for entry 4506560

Structure parameters

• Common name: (EDT-TTF-I)2(TCNQF2)
• Formula: C14 H6 F I N2 S6
• Calculated formula: C14 H6 F I N2 S6
• Title of publication: Competition between the C‒H···N Hydrogen Bond and C‒I···N Halogen Bond in TCNQFn(n= 0, 2, 4) Salts with Variable Charge Transfer
• Authors of publication: Lieffrig, Julien; Jeannin, Olivier; Guizouarn, Thierry; Auban-Senzier, Pascale; Fourmigué, Marc
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 8
• Pages of publication: 4248
• a: 6.712 ± 0.0013 Å
• b: 7.815 ± 0.0016 Å
• c: 17.686 ± 0.004 Å
• α: 91.79 ± 0.03°
• β: 99.44 ± 0.03°
• γ: 105 ± 0.03°
• Cell volume: 881.3 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0868
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1089
• Weighted residual factors for all reflections included in the refinement: 0.1214
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No