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Information card for entry 1501672
Preview
Coordinates | 1501672.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C22 H32 N4 O15 S6 |
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Calculated formula | C22 H26 N4 O15 S6 |
SMILES | [O-]C(=O)C(=O)O.[O-]C(=O)C(=O)O.OC(=O)C(=O)O.[NH3+]CCNC(=O)C1=C(SC(=C2SC(=C(S2)SC)SC)S1)C(=O)NCC[NH3+].CCO |
Title of publication | Diamino-diamido tetrathiafulvalene for the sensing of anions and cations: a view in electrochemistry and structure. |
Authors of publication | Shi, Zheng; Lu, Zhe-Jun; Zhu, Qin-Yu; Huo, Li-Bin; Han, Qiong-Hua; Bian, Guo-Qing; Dai, Jie |
Journal of publication | The journal of physical chemistry. B |
Year of publication | 2011 |
Journal volume | 115 |
Journal issue | 12 |
Pages of publication | 3020 - 3026 |
a | 8.261 ± 0.003 Å |
b | 43.783 ± 0.015 Å |
c | 9.625 ± 0.003 Å |
α | 90° |
β | 101.617 ± 0.005° |
γ | 90° |
Cell volume | 3410 ± 2 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/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.113 |
Residual factor for significantly intense reflections | 0.0771 |
Weighted residual factors for significantly intense reflections | 0.1999 |
Weighted residual factors for all reflections included in the refinement | 0.2399 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.084 |
Diffraction radiation wavelength | 0.71075 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1501672.html
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Users of the data should acknowledge the original authors of the
structural data.