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Information card for entry 7042039
Preview
Coordinates | 7042039.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | (S,S-Bis(2-hydroxypropylthio)(ethylenedithio) tetrathiafulvalene)2.octa-iodide. Insulating phase |
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Formula | C28 H36 I8 O4 S16 |
Calculated formula | C28 H36 I8 O4 S16 |
SMILES | II.I[I-]I.I[I-]I.S1CCSC2=C1SC(S2)=C1SC(=C(S1)SC[C@@H](O)C)SC[C@@H](O)C.S1CCSC2=C1SC(S2)=C1SC(=C(S1)SC[C@@H](O)C)SC[C@@H](O)C |
Title of publication | Enantiopure and racemic radical-cation salts of bis(2'-hydroxylpropylthio)(ethylenedithio)TTF with polyiodide anions. |
Authors of publication | Martin, Lee; Wallis, John D.; Guziak, Milena; Maksymiw, Peter; Konalian-Kempf, Florence; Christian, Anthony; Nakatsuji, Shin'ichi; Yamada, Jun'ichi; Akutsu, Hiroki |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2017 |
Journal volume | 46 |
Journal issue | 13 |
Pages of publication | 4225 - 4234 |
a | 9.591 ± 0.004 Å |
b | 11.061 ± 0.005 Å |
c | 14.298 ± 0.006 Å |
α | 101.685 ± 0.004° |
β | 104.936 ± 0.006° |
γ | 101.288 ± 0.007° |
Cell volume | 1385 ± 1 Å3 |
Cell temperature | 294 ± 2 K |
Ambient diffraction temperature | 294 ± 2 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 | 0.0959 |
Residual factor for significantly intense reflections | 0.0618 |
Weighted residual factors for significantly intense reflections | 0.1719 |
Weighted residual factors for all reflections included in the refinement | 0.2094 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
Diffraction radiation wavelength | 0.71075 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/7042039.html
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