Information card for entry 7228838

Structure parameters

• Chemical name: (S,S)-Bis(2-hydroxypropylthio)(ethylenedithio) tetrathiafulvalene) bromide
• Formula: C14 H18 Br O2 S8
• Calculated formula: C14 H18 Br O2 S8
• SMILES: [Br-].S1CCSC2=C1SC(S2)=C1SC(=C(S1)SC[C@@H](O)C)SC[C@@H](O)C
• 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: 9.831 ± 0.0002 Å
• b: 19.9437 ± 0.0004 Å
• c: 10.6022 ± 0.0002 Å
• α: 90°
• β: 97.857 ± 0.002°
• γ: 90°
• Cell volume: 2059.22 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0375
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0741
• Weighted residual factors for all reflections included in the refinement: 0.0759
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No