Information card for entry 1508451

Structure parameters

• Common name: (EDT-TTF-I2)2,DDQ,CH3CN
• Chemical name: bis(3,4-diiodo-3',4'-ethyleneditio-tetrathiafulvalene), dichlorodicyanobenzoquinone, acetenitrile
• Formula: C26 H11 Cl2 I4 N3 O2 S12
• Calculated formula: C26 H11 Cl2 I4 N3 O2 S12
• SMILES: IC1=C(I)SC(S1)=C1SC2=C(S1)SCCS2.IC1=C(I)SC(S1)=C1SC2=C(S1)SCCS2.ClC1=C(Cl)C(=O)C(=C(C1=O)C#N)C#N.N#CC
• Title of publication: Halogen Bonding Interactions in DDQ Charge Transfer Salts with Iodinated TTFs
• Authors of publication: Lieffrig, Julien; Jeannin, Olivier; Shin, Kyoung-Soon; Auban-Senzier, Pascale; Fourmigue, Marc
• Journal of publication: Crystals
• Year of publication: 2012
• Journal volume: 2
• Journal issue: 2
• Pages of publication: 327 - 337
• a: 7.4173 ± 0.0009 Å
• b: 12.9354 ± 0.0015 Å
• c: 21.258 ± 0.003 Å
• α: 79.6 ± 0.004°
• β: 85.564 ± 0.004°
• γ: 75.854 ± 0.004°
• Cell volume: 1944.1 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0676
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.1145
• Weighted residual factors for all reflections included in the refinement: 0.1444
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No