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Information card for entry 7118332
Preview
| Coordinates | 7118332.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H12 N6 S |
|---|---|
| Calculated formula | C16 H12 N6 S |
| SMILES | c1(ccc(cc1)n1cnnc1)Sc1ccc(cc1)n1cnnc1 |
| Title of publication | I2-induced SC-SC transformation within two-dimensional Zn(ii)-triazole framework: an ideal detector of cyano-containing molecules. |
| Authors of publication | Wang, Ying; Yi, Jin-Min; Zhang, Meng-Yuan; Xu, Ping; Zhao, Xiao-Jun |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2016 |
| Journal volume | 52 |
| Journal issue | 15 |
| Pages of publication | 3099 - 3102 |
| a | 12.0045 ± 0.0011 Å |
| b | 10.8025 ± 0.0009 Å |
| c | 11.0878 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1437.9 ± 0.2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 56 |
| Hermann-Mauguin space group symbol | P c c n |
| Hall space group symbol | -P 2ab 2ac |
| Residual factor for all reflections | 0.0455 |
| Residual factor for significantly intense reflections | 0.0395 |
| Weighted residual factors for significantly intense reflections | 0.1027 |
| Weighted residual factors for all reflections included in the refinement | 0.108 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7118332.cif |
| 177658 | 2016-03-05 | cif/ Updating files of 7118332, 7118333, 7118334 Original log message: Adding full bibliography for 7118332--7118334.cif. |
7118332.cif |
| 173527 | 2016-01-06 | cif/ Adding structures of 7118332, 7118333, 7118334 via cif-deposit CGI script. |
7118332.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.