Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2239980
Preview
| Coordinates | 2239980.cif |
|---|---|
| Structure factors | 2239980.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | (<i>E</i>)-2-(2-{5-[(2-Acetoxyethyl)(methyl)amino]thiophen-2-yl}vinyl)-3-methylbenzothiazolium iodide monohydrate |
|---|---|
| Formula | C19 H23 I N2 O3 S2 |
| Calculated formula | C19 H23 I N2 O3 S2 |
| SMILES | c1cccc2c1[n+](C)c(/C=C/c1ccc(N(C)CCOC(=O)C)s1)s2.[I-].O |
| Title of publication | Crystal structure of (<i>E</i>)-2-(2-{5-[(2-acetoxyethyl)(methyl)amino]thiophen-2-yl}vinyl)-3-methylbenzothiazolium iodide monohydrate |
| Authors of publication | Sun, Xian-Shun; Wang, Ming-Ming; Li, Dan-Dan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 10 |
| Pages of publication | o1104 - o1105 |
| a | 9.6689 ± 0.0009 Å |
| b | 11.1237 ± 0.0011 Å |
| c | 11.1693 ± 0.0011 Å |
| α | 94.42 ± 0.001° |
| β | 110.067 ± 0.001° |
| γ | 99.919 ± 0.001° |
| Cell volume | 1099.4 ± 0.18 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0354 |
| Residual factor for significantly intense reflections | 0.0282 |
| Weighted residual factors for significantly intense reflections | 0.0673 |
| Weighted residual factors for all reflections included in the refinement | 0.0711 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.974 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181899 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/99. |
2239980.cif 2239980.hkl |
| 181318 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/99. |
2239980.cif 2239980.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2239980.cif 2239980.hkl |
| 123943 | 2014-09-18 | cif/ hkl/ Adding structures of 2239980 via cif-deposit CGI script. |
2239980.cif 2239980.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.