Information card for entry 7214395

Structure parameters

• Chemical name: S,S,S,S-TMET.TCNQ.0.5THF
• Formula: C56 H48 N8 O S16
• Calculated formula: C56 H48 N8 O S16
• SMILES: O1CCCC1.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: 7.318 ± 0.0001 Å
• b: 7.8325 ± 0.0001 Å
• c: 28.2325 ± 0.0006 Å
• α: 94.287 ± 0.001°
• β: 95.535 ± 0.001°
• γ: 110.993 ± 0.001°
• Cell volume: 1493.34 ± 0.04 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: 0.0493
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.0834
• Weighted residual factors for all reflections included in the refinement: 0.0882
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No