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Information card for entry 2238286
Preview
| Coordinates | 2238286.cif |
|---|---|
| Structure factors | 2238286.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Carbamoyl(diaminomethylidene)azanium 3-nitro-5-oxo-4,5-dihydro-1<i>H</i>-1,2,4-triazol-4-ide |
|---|---|
| Formula | C4 H8 N8 O4 |
| Calculated formula | C4 H8 N8 O4 |
| SMILES | [O-]c1[nH]nc(n1)N(=O)=O.O=C(N)NC(=[NH2+])N |
| Title of publication | Carbamoyl(diaminomethylidene)azanium 3-nitro-5-oxo-4,5-dihydro-1<i>H</i>-1,2,4-triazol-4-ide |
| Authors of publication | Huang, Xin-Ping; Wang, Bo-Zhou; Li, Dong-Ping; Ng, Seik Weng |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 7 |
| Pages of publication | o1086 |
| a | 3.71 ± 0.0005 Å |
| b | 13.4195 ± 0.0019 Å |
| c | 18.033 ± 0.003 Å |
| α | 90° |
| β | 94.143 ± 0.003° |
| γ | 90° |
| Cell volume | 895.5 ± 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0796 |
| Residual factor for significantly intense reflections | 0.0435 |
| Weighted residual factors for significantly intense reflections | 0.0979 |
| Weighted residual factors for all reflections included in the refinement | 0.1164 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2238286.cif 2238286.hkl |
| 181304 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/82. |
2238286.cif 2238286.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2238286.cif 2238286.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2238286.cif 2238286.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2238286.cif 2238286.hkl |
| 87549 | 2013-08-27 | cif/ Adding structures of 2238286 via cif-deposit CGI script. |
2238286.cif |
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Users of the data should acknowledge the original authors of the
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