Information card for entry 7214394

Structure parameters

• Chemical name: S,S,S,S-TMET.TCNQ (from 1,1,2-trichloroethane)
• Formula: C26 H20 N4 S8
• Calculated formula: C26 H20 N4 S8
• SMILES: S1[C@H]([C@@H](SC2=C1SC(=C1SC3=C(S1)S[C@H]([C@@H](S3)C)C)S2)C)C.N#CC(=C1C=CC(C=C1)=C(C#N)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: 7.3179 ± 0.0005 Å
• b: 7.7876 ± 0.0007 Å
• c: 26.499 ± 0.002 Å
• α: 85.239 ± 0.003°
• β: 84.402 ± 0.003°
• γ: 68.304 ± 0.004°
• Cell volume: 1394.67 ± 0.19 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0541
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.125
• Weighted residual factors for all reflections included in the refinement: 0.1287
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No