Information card for entry 2105778

Structure parameters

• Formula: C28 H8 F4 I4 N4 S12
• Calculated formula: C28 H8 F4 I4 N4 S12
• SMILES: IC1=C(I)SC(=C2SC3=C(S2)SCCS3)S1.IC1=C(I)SC(=C2SC3=C(S2)SCCS3)S1.N#CC(=c1c(F)c(F)c(=C(C#N)C#N)c(c1F)F)C#N
• Title of publication: C—I···NC halogen bonding in two polymorphs of the mixed-valence 2:1 charge-transfer salt (EDT-TTF-I~2~)~2~(TCNQF~4~), with segregated <i>versus</i> alternated stacks
• Authors of publication: Lieffrig, Julien; Jeannin, Olivier; Vacher, Antoine; Lorcy, Dominique; Auban-Senzier, Pascale; Fourmigué, Marc
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 1
• Pages of publication: 141 - 148
• a: 4.8311 ± 0.0002 Å
• b: 12.0457 ± 0.0004 Å
• c: 16.6577 ± 0.0006 Å
• α: 91.128 ± 0.002°
• β: 92.95 ± 0.002°
• γ: 94.213 ± 0.002°
• Cell volume: 965.21 ± 0.06 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: 0.0615
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.073
• Weighted residual factors for all reflections included in the refinement: 0.0818
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes