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Information card for entry 7218903
Preview
| Coordinates | 7218903.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C10 H10 Cl2 N6 O |
|---|---|
| Calculated formula | C10 H10 Cl2 N6 O |
| SMILES | Clc1c(Nn2nnc(C(=O)NN)c2C)cc(Cl)cc1 |
| Title of publication | Crystallographic and computational study of 1-(arylamino)-1,2,3-triazole-4-carbohydrazides |
| Authors of publication | Seth, Saikat Kumar; Lee, Vannajan Sanghiran; Yana, Janchai; Zain, Sharifuddin M.; Cunha, Anna C.; Ferreira, Vitor F.; Jordão, Alessandro K.; de Souza, Maria C. B. V.; Wardell, Solange M. S. V.; Wardell, James L.; Tiekink, Edward R. T. |
| Journal of publication | CrystEngComm |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 11 |
| Pages of publication | 2255 |
| a | 7.3765 ± 0.0002 Å |
| b | 7.5213 ± 0.0003 Å |
| c | 12.1712 ± 0.0003 Å |
| α | 97.744 ± 0.002° |
| β | 92.657 ± 0.002° |
| γ | 110.303 ± 0.001° |
| Cell volume | 624.38 ± 0.03 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.048 |
| Residual factor for significantly intense reflections | 0.0364 |
| Weighted residual factors for significantly intense reflections | 0.0885 |
| Weighted residual factors for all reflections included in the refinement | 0.0958 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.072 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7218903.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
7218903.cif |
| 133222 | 2015-03-06 | cif/ Updating files of 7218903, 7218904, 7218905, 7218906 Original log message: Adding full bibliography for 7218903--7218906.cif. |
7218903.cif |
| 127889 | 2014-11-26 | cif/ Adding structures of 7218903, 7218904, 7218905, 7218906 via cif-deposit CGI script. |
7218903.cif |
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Users of the data should acknowledge the original authors of the
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