Information card for entry 4121125

Structure parameters

• Formula: C10 H10 S6
• Calculated formula: C10 H10 S6
• SMILES: S1C=CSC1=C1SC2=C(S1)S[C@H]([C@@H](S2)C)C
• Title of publication: Chirality Driven Metallic versus Semiconducting Behavior in a Complete Series of Radical Cation Salts Based on Dimethyl-Ethylenedithio-Tetrathiafulvalene (DM-EDT-TTF)
• Authors of publication: Flavia Pop; Pascale Auban-Senzier; Arkadiusz Frąckowiak; Krzysztof Ptaszyński; Iwona Olejniczak; John D. Wallis; Enric Canadell; Narcis Avarvari
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 17176 - 17186
• a: 9.1424 ± 0.0006 Å
• b: 11.0497 ± 0.0005 Å
• c: 13.7839 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1392.46 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0795
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.088
• Weighted residual factors for all reflections included in the refinement: 0.1027
• Goodness-of-fit parameter for all reflections included in the refinement: 1.214
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No