Information card for entry 4506559

Structure parameters

• Common name: (EDT-TTF-I)(TCNQF4)
• Formula: C20 H5 F4 I N4 S6
• Calculated formula: C20 H5 F4 I N4 S6
• SMILES: IC1=CSC(S1)=C1SC2=C(S1)SCCS2.FC1C(=C(C#N)C#N)C(F)=C(F)C(C=1F)=C(C#N)C#N
• 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: 5.859 ± 0.0005 Å
• b: 46.95 ± 0.004 Å
• c: 8.1829 ± 0.0009 Å
• α: 90 ± 0.007°
• β: 94.077 ± 0.007°
• γ: 90 ± 0.007°
• Cell volume: 2245.3 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.053
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0849
• Weighted residual factors for all reflections included in the refinement: 0.0936
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No