Information card for entry 4501226

Structure parameters

• Common name: EDT-TTFI2,ClO4
• Formula: C8 H4 Cl I2 O4 S6
• Calculated formula: C8 H4 Cl I2 O4 S6
• SMILES: IC1=C(I)SC(S1)=C1SC2=C(S1)SCCS2.Cl(=O)(=O)(=O)[O-]
• Title of publication: Strong Iodine···Oxygen Interactions in Molecular Conductors Incorporating Sulfonate Anions
• Authors of publication: Shin, Kyung-Soon; Brezgunova, Mariya; Jeannin, Olivier; Roisnel, Thierry; Camerel, Franck; Auban-Senzier, Pascale; Fourmigué, Marc
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 12
• Pages of publication: 5337
• a: 7.6417 ± 0.0004 Å
• b: 23.3523 ± 0.0009 Å
• c: 9.7987 ± 0.0006 Å
• α: 90°
• β: 108.017 ± 0.007°
• γ: 90°
• Cell volume: 1662.85 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0321
• Residual factor for significantly intense reflections: 0.0272
• Weighted residual factors for significantly intense reflections: 0.0592
• Weighted residual factors for all reflections included in the refinement: 0.0609
• Goodness-of-fit parameter for all reflections included in the refinement: 1.166
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No