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Information card for entry 7216997
Preview
| Coordinates | 7216997.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C6 H3 N3 O2 S |
|---|---|
| Calculated formula | C6 H3 N3 O2 S |
| SMILES | O=N(=O)c1cccc2nsnc12 |
| Title of publication | Novel applications of functionalized 2,1,3-benzothiadiazoles for coordination chemistry and crystal engineering |
| Authors of publication | Bashirov, Denis A.; Sukhikh, Taisiya S.; Kuratieva, Natalia V.; Chulanova, Elena A.; Yushina, Irina V.; Gritsan, Nina P.; Konchenko, Sergey N.; Zibarev, Andrey V. |
| Journal of publication | RSC Advances |
| Year of publication | 2014 |
| Journal volume | 4 |
| Journal issue | 54 |
| Pages of publication | 28309 |
| a | 4.6171 ± 0.0002 Å |
| b | 9.9885 ± 0.0004 Å |
| c | 14.8728 ± 0.0006 Å |
| α | 90° |
| β | 98.403 ± 0.001° |
| γ | 90° |
| Cell volume | 678.54 ± 0.05 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0368 |
| Residual factor for significantly intense reflections | 0.0302 |
| Weighted residual factors for significantly intense reflections | 0.0806 |
| Weighted residual factors for all reflections included in the refinement | 0.0839 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180500 (current) | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/69. |
7216997.cif |
| 118830 | 2014-07-01 | cif/ Adding structures of 7216995, 7216996, 7216997, 7216998 via cif-deposit CGI script. |
7216997.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
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.
Users of the data should acknowledge the original authors of the
structural data.