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Information card for entry 7216998
Preview
| Coordinates | 7216998.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H8 N6 O2 S2 |
|---|---|
| Calculated formula | C12 H8 N6 O2 S2 |
| SMILES | s1nc2c(n1)c(N)ccc2.s1nc2c(n1)c(N(=O)=O)ccc2 |
| 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 | 7.4742 ± 0.0002 Å |
| b | 8.3487 ± 0.0003 Å |
| c | 11.8518 ± 0.0004 Å |
| α | 82.88 ± 0.002° |
| β | 79.48 ± 0.002° |
| γ | 69.068 ± 0.001° |
| Cell volume | 677.74 ± 0.04 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0509 |
| Residual factor for significantly intense reflections | 0.036 |
| Weighted residual factors for significantly intense reflections | 0.0879 |
| Weighted residual factors for all reflections included in the refinement | 0.0925 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| 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. |
7216998.cif |
| 118830 | 2014-07-01 | cif/ Adding structures of 7216995, 7216996, 7216997, 7216998 via cif-deposit CGI script. |
7216998.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.