Information card for entry 7204068

Structure parameters

• Common name: (EDT-TTFBr2)2 IBr2
• Chemical name: Bis(3,4-dibromo-3',4'-ethylenedithiotetrathiafulvalene) dibromoiodide
• Formula: C16 H8 Br6 I S12
• Calculated formula: C16 H8 Br6 I S12
• SMILES: [I-](Br)Br.BrC1=C(SC(=C2SC3=C(S2)SCCS3)S1)Br.C1(=C(SC(=C2SC3=C(S2)SCCS3)S1)Br)Br
• 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: 6.7026 ± 0.0013 Å
• b: 7.4586 ± 0.0015 Å
• c: 15.789 ± 0.003 Å
• α: 95.6 ± 0.03°
• β: 98.47 ± 0.03°
• γ: 104.2 ± 0.03°
• Cell volume: 749.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0372
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for significantly intense reflections: 0.0504
• Weighted residual factors for all reflections included in the refinement: 0.0528
• Goodness-of-fit parameter for all reflections included in the refinement: 0.904
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No