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Information card for entry 1529383
Preview
| Coordinates | 1529383.cif |
|---|---|
| Structure factors | 1529383.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C2 H6 N6 O3 |
|---|---|
| Calculated formula | C2 H6 N6 O3 |
| SMILES | O=N(=O)/N=C(N)/NNC(=O)N |
| Title of publication | Crystal and Molecular Structure of 2-nitro-1-ureidoguanidine |
| Authors of publication | A.M. Astakhov; A.D. Vasilev; M.S. Molokeev; Yu.V. Kekin; L.A. Kruglyakova; R.S. Stepanov |
| Journal of publication | Journal of Structural Chemistry |
| Year of publication | 2003 |
| Journal volume | 44 |
| Journal issue | 2 |
| Pages of publication | 326 - 329 |
| a | 4.469 ± 0.0002 Å |
| b | 15.566 ± 0.001 Å |
| c | 9.4131 ± 0.0007 Å |
| α | 90° |
| β | 94.896 ± 0.005° |
| γ | 90° |
| Cell volume | 652.43 ± 0.07 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0532 |
| Residual factor for significantly intense reflections | 0.0473 |
| Weighted residual factors for significantly intense reflections | 0.1266 |
| Weighted residual factors for all reflections included in the refinement | 0.1315 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.092 |
| Diffraction radiation wavelength | 1.5406 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. |
1529383.cif 1529383.hkl |
| 181862 | 2016-04-06 | hkl/ (antanas@echidna.ibt.lt) Adding svn headers to multiple entries in range 1. |
1529383.cif 1529383.hkl |
| 153313 | 2015-08-10 | cif/ hkl/ Adding structures of 1529383 via cif-deposit CGI script. |
1529383.cif 1529383.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.