Information card for entry 4501230

Structure parameters

• Common name: (EDT-TTFI2)4,2,6-anthracene bis(sulfonate)
• Formula: C54 H28 I10 O6 S32
• Calculated formula: C54.016 H28.032 I9.984 O6 S32.016
• 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: 8.2897 ± 0.0005 Å
• b: 16.5934 ± 0.001 Å
• c: 17.3822 ± 0.0009 Å
• α: 69.717 ± 0.002°
• β: 87.867 ± 0.002°
• γ: 79.992 ± 0.002°
• Cell volume: 2207.9 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0698
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.1356
• Weighted residual factors for all reflections included in the refinement: 0.145
• 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: Yes
• Has Fobs: No