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Information card for entry 1501671
Preview
| Coordinates | 1501671.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H22 N6 O8 S6 |
|---|---|
| Calculated formula | C14 H22 N6 O8 S6 |
| SMILES | S1C(=C(SC1=C1SC(=C(S1)SC)SC)C(=O)NCC[NH3+])C(=O)NCC[NH3+].O=N(=O)[O-].O=N(=O)[O-] |
| 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 | 5.1965 ± 0.0003 Å |
| b | 10.0137 ± 0.0006 Å |
| c | 23.4643 ± 0.0016 Å |
| α | 94.749 ± 0.005° |
| β | 92.033 ± 0.004° |
| γ | 101.423 ± 0.006° |
| Cell volume | 1191.02 ± 0.13 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0594 |
| Residual factor for significantly intense reflections | 0.044 |
| Weighted residual factors for significantly intense reflections | 0.0949 |
| Weighted residual factors for all reflections included in the refinement | 0.1031 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| 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. |
1501671.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1501671.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1501671.cif |
| 35028 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1501671, 1501672, 1501673 via cif-deposit CGI script. |
1501671.cif |
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