Information card for entry 7228836

Structure parameters

• Formula: C14 H18 Cl O6 S8
• Calculated formula: C14 H18 Cl O6 S8
• Title of publication: New semiconducting radical-cation salts of chiral bis(2-hydroxylpropylthio)ethylenedithio TTF
• Authors of publication: Lopez, Jordan R.; Martin, Lee; Wallis, John D.; Akutsu, Hiroki; Yamada, Jun-ichi; Nakatsuji, Shin-ichi; Wilson, Claire; Christensen, Jeppe; Coles, Simon J.
• Journal of publication: CrystEngComm
• Year of publication: 2017
• a: 7.707 ± 0.016 Å
• b: 21.04 ± 0.04 Å
• c: 26.59 ± 0.05 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4312 ± 15 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 20
• Hermann-Mauguin space group symbol: C 2 2 21
• Hall space group symbol: C 2c 2
• Residual factor for all reflections: 0.2257
• Residual factor for significantly intense reflections: 0.1393
• Weighted residual factors for significantly intense reflections: 0.3193
• Weighted residual factors for all reflections included in the refinement: 0.3991
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.6889 Å
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No