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Information card for entry 7004731
Preview
| Coordinates | 7004731.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C H6 Li N5 O5 |
|---|---|
| Calculated formula | C H6 Li N5 O5 |
| SMILES | c1(n(nnn1)[Li]([OH2])([OH2])[OH2])N(=O)=O |
| Title of publication | Alkali metal 5-nitrotetrazolate salts: prospective replacements for service lead(ii) azide in explosive initiators |
| Authors of publication | Klapötke, Thomas M.; Sabaté, Carles Miró; Welch, Jan M. |
| Journal of publication | Dalton Transactions |
| Year of publication | 2008 |
| Journal issue | 45 |
| Pages of publication | 6372 - 6380 |
| a | 7.6556 ± 0.0001 Å |
| b | 13.0629 ± 0.0002 Å |
| c | 7.3543 ± 0.0001 Å |
| α | 90° |
| β | 100.636 ± 0.002° |
| γ | 90° |
| Cell volume | 722.826 ± 0.018 Å3 |
| Cell temperature | 200 ± 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 significantly intense reflections | 0.0293 |
| Weighted residual factors for all reflections included in the refinement | 0.0859 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.093 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301846 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/00/ Each referenced PubChem compound corresponds to the full crystal structure. |
7004731.cif |
| 209453 | 2018-08-07 | cif/7/ Removing duplicate rows from the ATOM_TYPE loop in entries 7001893, 7004102, 7004731, 7010073, 7010074, 7010075, 7010076, 7011626, 7011627, 7011628, 7011629, 7012893, 7017017. |
7004731.cif |
| 179751 | 2016-03-25 | cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/47. |
7004731.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7004731.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7004731.cif |
| 1173 | 2010-05-16 | cif/7/: adding data from Dalton-Trans-2008, New-J-Chem-2008, Org-Biomol-Chem-2008 and RSC-2008 processing. | 7004731.cif |
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Users of the data should acknowledge the original authors of the
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