Information card for entry 7214396

Structure parameters

• Chemical name: S,S,S,S -Tetramethyl-BEDT-TTF.TCNQ-F4 complex
• Formula: C26 H16 F4 N4 S8
• Calculated formula: C26 H16 F4 N4 S8
• SMILES: S1[C@H]([C@@H](SC2=C1SC(S2)=C1SC2=C(S1)S[C@H]([C@@H](S2)C)C)C)C.FC1C(C(F)=C(F)C(C=1F)=C(C#N)C#N)=C(C#N)C#N
• Title of publication: Charge transfer complexes and radical cation salts of chiral methylated organosulfur donors
• Authors of publication: Yang, Songjie; Pop, Flavia; Melan, Caroline; Brooks, Andrew C.; Martin, Lee; Horton, Peter; Auban-Senzier, Pascale; Rikken, Geert L. J. A.; Avarvari, Narcis; Wallis, John D.
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 19
• Pages of publication: 3906
• a: 8.4889 ± 0.0002 Å
• b: 13.7156 ± 0.0002 Å
• c: 14.0914 ± 0.0003 Å
• α: 110.844 ± 0.001°
• β: 100.807 ± 0.001°
• γ: 107.048 ± 0.001°
• Cell volume: 1385.53 ± 0.05 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0429
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0823
• Weighted residual factors for all reflections included in the refinement: 0.087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No