Information card for entry 4506562

Structure parameters

• Common name: (EDT-TTF-I)2(TCNQ)
• Formula: C28 H14 I2 N4 S12
• Calculated formula: C28 H14 I2 N4 S12
• SMILES: C1(=CSC(S1)=C1SC2=C(S1)SCCS2)I.C(#N)C(C#N)=C1C=CC(=C(C#N)C#N)C=C1.C1(=CSC(=C2SC3=C(S2)SCCS3)S1)I
• 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: 8.2393 ± 0.0005 Å
• b: 8.4412 ± 0.0005 Å
• c: 12.7149 ± 0.0008 Å
• α: 81.295 ± 0.002°
• β: 82.515 ± 0.002°
• γ: 80.488 ± 0.002°
• Cell volume: 857.07 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0294
• Residual factor for significantly intense reflections: 0.0254
• Weighted residual factors for significantly intense reflections: 0.061
• Weighted residual factors for all reflections included in the refinement: 0.0645
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No