Information card for entry 4121130

Structure parameters

• Formula: C20 H20 F6 P S12
• Calculated formula: C20 H20 F6 P S12
• SMILES: C1=CSC(S1)=C1SC2=C(S1)S[C@@H]([C@H](S2)C)C.[P](F)(F)(F)(F)(F)[F-].C1=CSC(=C2SC3=C(S2)S[C@H]([C@@H](S3)C)C)S1
• 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: 6.5771 ± 0.0005 Å
• b: 8.3478 ± 0.001 Å
• c: 15.004 ± 0.003 Å
• α: 83.296 ± 0.013°
• β: 77.863 ± 0.011°
• γ: 67.014 ± 0.01°
• Cell volume: 740.88 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0802
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1096
• Weighted residual factors for all reflections included in the refinement: 0.1236
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No