Information card for entry 4501229

Structure parameters

• Common name: (EDT-TTFI2)2,2,6-naphtalene bis(sulfonate)
• Formula: C26 H14 I4 O6 S14
• Calculated formula: C26 H14 I4 O6 S14
• SMILES: C1(SC(=C(I)S1)I)=C1SC2=C(S1)SCCS2.c1c(cc2ccc(cc2c1)S(=O)(=O)[O-])S(=O)(=O)[O-].C1(SC(=C(I)S1)I)=C1SC2=C(S1)SCCS2
• 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: 7.984 ± 0.0007 Å
• b: 10.7355 ± 0.0009 Å
• c: 11.4398 ± 0.001 Å
• α: 101.32 ± 0.003°
• β: 96.26 ± 0.003°
• γ: 99.933 ± 0.003°
• Cell volume: 936.62 ± 0.14 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0211
• Residual factor for significantly intense reflections: 0.0189
• Weighted residual factors for significantly intense reflections: 0.0421
• Weighted residual factors for all reflections included in the refinement: 0.0458
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No