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Information card for entry 1529382
Preview
| Coordinates | 1529382.cif |
|---|---|
| Structure factors | 1529382.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C4 H5 N5 O3 |
|---|---|
| Calculated formula | C4 H5 N5 O3 |
| SMILES | O=N(=O)c1nc([nH]n1)NC(=O)C |
| Title of publication | Crystal and Molecular Structure of 5-Acetylamino-3-nitro-1,2,4-triazole |
| Authors of publication | A.D. Vasiliev; A.M. Astakhov; V.E. Zadov; M.S. Molokeev; O.V. Bindarovich; L.A. Kruglyakova; R.S. Stepanov |
| Journal of publication | Journal of Structural Chemistry |
| Year of publication | 2003 |
| Journal volume | 44 |
| Journal issue | 5 |
| Pages of publication | 897 - 901 |
| a | 8.2079 ± 0.0007 Å |
| b | 13.096 ± 0.001 Å |
| c | 13.65 ± 0.001 Å |
| α | 90° |
| β | 100.635 ± 0.007° |
| γ | 90° |
| Cell volume | 1442 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0456 |
| Residual factor for significantly intense reflections | 0.0349 |
| Weighted residual factors for significantly intense reflections | 0.0932 |
| Weighted residual factors for all reflections included in the refinement | 0.0989 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| Diffraction radiation wavelength | 1.54051 Å |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301777 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/52 Each referenced PubChem compound corresponds to the full crystal structure. |
1529382.cif 1529382.hkl |
| 181862 | 2016-04-06 | hkl/ (antanas@echidna.ibt.lt) Adding svn headers to multiple entries in range 1. |
1529382.cif 1529382.hkl |
| 153312 | 2015-08-10 | cif/ hkl/ Adding structures of 1529382 via cif-deposit CGI script. |
1529382.cif 1529382.hkl |
All data in the COD and the database itself are dedicated to the
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CC0
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.
Users of the data should acknowledge the original authors of the
structural data.