Information card for entry 1508450

Structure parameters

• Common name: EDT-TTF-I, DDQ
• Chemical name: 3-iodo-3',4'-ethylenedithio-tetrathiafulvalene, dichlorodicyanobenzoquinone
• Formula: C16 H5 Cl2 I N2 O2 S6
• Calculated formula: C16 H5 Cl2 I N2 O2 S6
• SMILES: IC1=CSC(S1)=C1SC2=C(S1)SCCS2.ClC1=C(Cl)C(=O)C(=C(C1=O)C#N)C#N
• 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: 7.0227 ± 0.0002 Å
• b: 12.676 ± 0.0003 Å
• c: 13.1732 ± 0.0003 Å
• α: 62.169 ± 0.001°
• β: 76.282 ± 0.001°
• γ: 78.615 ± 0.001°
• Cell volume: 1002.31 ± 0.04 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: 0.0449
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0819
• Weighted residual factors for all reflections included in the refinement: 0.0967
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No