Information card for entry 7214398

Structure parameters

• Chemical name: (ethylenedithio)(2S,4S-pentane-2,4-dithio)TTF. tetrafluoro-TCNQ molecular complex
• Formula: C25 H14 F4 N4 S8
• Calculated formula: C25 H14 F4 N4 S8
• 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: 5.6084 ± 0.0004 Å
• b: 8.6087 ± 0.0007 Å
• c: 27.868 ± 0.002 Å
• α: 90°
• β: 90.489 ± 0.004°
• γ: 90°
• Cell volume: 1345.45 ± 0.17 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0726
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1136
• Weighted residual factors for all reflections included in the refinement: 0.1254
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No