Information card for entry 7245319

Structure parameters

• Formula: C12 H14 S6
• Calculated formula: C12 H14 S6
• Title of publication: Chiral diethyl-EDT-TTF and tetraethyl-BEDT-TTF: synthesis, structural characterization, radical cation salt and charge transfer complexes
• Authors of publication: Mroweh, Nabil; Cauchy, Thomas; Vanthuyne, Nicolas; Avarvari, Narcis
• Journal of publication: CrystEngComm
• Year of publication: 2022
• a: 6.177 ± 0.0003 Å
• b: 10.9534 ± 0.0006 Å
• c: 11.7837 ± 0.0008 Å
• α: 90°
• β: 96.154 ± 0.005°
• γ: 90°
• Cell volume: 792.68 ± 0.08 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0392
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0942
• Weighted residual factors for all reflections included in the refinement: 0.0973
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No