Information card for entry 7228835

Structure parameters

• Formula: C14 H18 Cl O6 S8
• Calculated formula: C14 H18 Cl O6.005 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: 7.8561 ± 0.0006 Å
• b: 21.2753 ± 0.0016 Å
• c: 27.155 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4538.7 ± 0.6 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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 significantly intense reflections: 0.0589
• Weighted residual factors for all reflections included in the refinement: 0.1424
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No