Information card for entry 7204070

Structure parameters

• Common name: 2(EDT-TTF-I2), I3
• Chemical name: Bis(3,4-diiodo-3',4'-ethylenedithiotetrathiafulvalene), triiodide
• Formula: C16 H8 I7 S12
• Calculated formula: C16 H8 I7 S12
• SMILES: IC1=C(I)SC(=C2SC3=C(S2)SCCS3)S1.[I-](I)I.C1(=C(I)SC(=C2SC3=C(S2)SCCS3)S1)I
• Title of publication: HalHal interactions in a series of three isostructural salts of halogenated tetrathiafulvalenes. Contribution of the halogen atoms to the HOMO‒HOMO overlap interactions
• Authors of publication: Benoît Domercq; Thomas Devic; Marc Fourmigué; Pascale Auban-Senzier; Enric Canadell
• Journal of publication: J. Mater. Chem.
• Year of publication: 2001
• Journal volume: 11
• Journal issue: 6
• Pages of publication: 1570 - 1575
• a: 7.0316 ± 0.0014 Å
• b: 7.6515 ± 0.0015 Å
• c: 16.138 ± 0.003 Å
• α: 95.2 ± 0.03°
• β: 98.54 ± 0.03°
• γ: 103.49 ± 0.03°
• Cell volume: 827.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0529
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1172
• Weighted residual factors for all reflections included in the refinement: 0.1207
• 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