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Information card for entry 7208836
Preview
Coordinates | 7208836.cif |
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Original paper (by DOI) | HTML |
Formula | C20 H16 N2 O4 S6 |
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Calculated formula | C20 H16 N2 O4 S6 |
SMILES | S1C(=C(SC1=C1SC(=C(S1)SC)SC)C(=O)O)C(=O)[O-].[nH+]1c(cccc1)c1ncccc1 |
Title of publication | A redox active proton transfer and hydrogen-bonding system of tetrathiafulvalene-dicarboxylic acid and pyridine bases. |
Authors of publication | Huo, Peng; Wang, Jin-Po; Shao, Ming-Yan; Sun, Yong-Gang; Ji, Shu-Fang; Zhu, Qin-Yu; Dai, Jie |
Journal of publication | Physical chemistry chemical physics : PCCP |
Year of publication | 2012 |
Journal volume | 14 |
Journal issue | 47 |
Pages of publication | 16229 - 16235 |
a | 17.14 ± 0.003 Å |
b | 7.7891 ± 0.0012 Å |
c | 17.338 ± 0.003 Å |
α | 90° |
β | 102.363 ± 0.004° |
γ | 90° |
Cell volume | 2261 ± 0.7 Å3 |
Cell temperature | 223 ± 2 K |
Ambient diffraction temperature | 223 ± 2 K |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/a 1 |
Hall space group symbol | -P 2yab |
Residual factor for all reflections | 0.0997 |
Residual factor for significantly intense reflections | 0.0748 |
Weighted residual factors for significantly intense reflections | 0.1313 |
Weighted residual factors for all reflections included in the refinement | 0.1436 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
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/7208836.html
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