Information card for entry 7214393

Structure parameters

• Common name: (R)-TMBEDT axial
• Formula: C14 H16 S8
• Calculated formula: C14 H16 S8
• SMILES: S1C(SC2=C1S[C@H](C)[C@H](S2)C)=C1SC2=C(S1)S[C@@H]([C@H](S2)C)C
• 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: 6.4428 ± 0.0003 Å
• b: 13.612 ± 0.002 Å
• c: 11.8759 ± 0.0012 Å
• α: 90°
• β: 91.722 ± 0.005°
• γ: 90°
• Cell volume: 1041.04 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0733
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0926
• Weighted residual factors for all reflections included in the refinement: 0.1077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No