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Information card for entry 1501672
Preview
| Coordinates | 1501672.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H32 N4 O15 S6 |
|---|---|
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1501672.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1501672.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1501672.cif |
| 35028 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1501671, 1501672, 1501673 via cif-deposit CGI script. |
1501672.cif |
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