Information card for entry 4501228

Structure parameters

• Common name: (EDT-TTFI2)4,1,5-naphtalene bis(sulfonate)
• Formula: C42 H22 I8 O6 S26
• Calculated formula: C42 H22 I8 O6 S26
• SMILES: IC1=C(I)SC(=C2SC3=C(S2)SCCS3)S1.C1(=C(SC(S1)=C1SC2=C(S1)SCCS2)I)I.c1cc2c(cccc2S(=O)(=O)[O-])c(c1)S(=O)(=O)[O-].C1(=C(I)SC(=C2SC3=C(S2)SCCS3)S1)I.C1(=C(I)SC(=C2SC3=C(S2)SCCS3)S1)I
• 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: 7.7713 ± 0.0002 Å
• b: 14.1238 ± 0.0004 Å
• c: 17.1337 ± 0.0005 Å
• α: 112.569 ± 0.001°
• β: 94.867 ± 0.001°
• γ: 105.053 ± 0.001°
• Cell volume: 1640.7 ± 0.08 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: 0.031
• Residual factor for significantly intense reflections: 0.0273
• Weighted residual factors for significantly intense reflections: 0.0643
• Weighted residual factors for all reflections included in the refinement: 0.0664
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No