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Information card for entry 1529385
Preview
| Coordinates | 1529385.cif |
|---|---|
| Structure factors | 1529385.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C H3 Li N6 O3 |
|---|---|
| Calculated formula | C H3 Li N6 O3 |
| Title of publication | Crystal and molecular structure of the nitramino derivatives of tetrazole and 1,2,4-triazole. III. 5-nitraminotetrazole lithium salt monohydrate |
| Authors of publication | A.D. Vasiliev; A.M. Astakhov; M.S. Molokeev; L.A. Kruglyakova; A.M. Sirotinin; R.S. Stepanov |
| Journal of publication | Journal of Structural Chemistry |
| Year of publication | 2004 |
| Journal volume | 45 |
| Journal issue | 2 |
| Pages of publication | 360 - 364 |
| a | 8.3789 ± 0.0005 Å |
| b | 10.1872 ± 0.0006 Å |
| c | 6.6709 ± 0.0005 Å |
| α | 90° |
| β | 106.629 ± 0.006° |
| γ | 90° |
| Cell volume | 545.6 ± 0.06 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0324 |
| Residual factor for significantly intense reflections | 0.0296 |
| Weighted residual factors for significantly intense reflections | 0.0796 |
| Weighted residual factors for all reflections included in the refinement | 0.0814 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 1.54056 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. |
1529385.cif 1529385.hkl |
| 181862 | 2016-04-06 | hkl/ (antanas@echidna.ibt.lt) Adding svn headers to multiple entries in range 1. |
1529385.cif 1529385.hkl |
| 153315 | 2015-08-10 | cif/ hkl/ Adding structures of 1529385 via cif-deposit CGI script. |
1529385.cif 1529385.hkl |
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.