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Information card for entry 7228833
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Coordinates | 7228833.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | (S,S)-Bis(2-hydroxypropylthio)(ethylenedithio) tetrathiafulvalene) chloride.H20 |
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Formula | C14 H20 Cl O3 S8 |
Calculated formula | C14 H20 Cl O3 S8 |
SMILES | [Cl-].S1CCSC2=C1SC(S2)=C1SC(=C(S1)SC[C@@H](O)C)SC[C@@H](O)C.O |
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 | 7.4332 ± 0.0012 Å |
b | 12.5638 ± 0.0019 Å |
c | 12.657 ± 0.002 Å |
α | 67.799 ± 0.01° |
β | 78.034 ± 0.013° |
γ | 78.704 ± 0.013° |
Cell volume | 1061.6 ± 0.3 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 K |
Number of distinct elements | 5 |
Space group number | 1 |
Hermann-Mauguin space group symbol | P 1 |
Hall space group symbol | P 1 |
Residual factor for all reflections | 0.0647 |
Residual factor for significantly intense reflections | 0.0497 |
Weighted residual factors for significantly intense reflections | 0.1291 |
Weighted residual factors for all reflections included in the refinement | 0.1401 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.07 |
Diffraction radiation wavelength | 0.71075 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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