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Information card for entry 7214996
Preview
| Coordinates | 7214996.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C4 H16 N10 O6 Se |
|---|---|
| Calculated formula | C4 H16 N10 O6 Se |
| SMILES | [Se](=O)(=O)([O-])[O-].O.O.n1[nH]c([nH+]c1N)N.n1[nH]c([nH+]c1N)N |
| Title of publication | A new series of 3,5-diamino-1,2,4-triazolium(1+) inorganic salts and their potential in crystal engineering of novel NLO materials |
| Authors of publication | Matulková, Irena; Cihelka, Jaroslav; Pojarová, Michaela; Fejfarová, Karla; Dušek, Michal; Vaněk, Přemysl; Kroupa, Jan; Krupková, Radmila; Fábry, Jan; Němec, Ivan |
| Journal of publication | CrystEngComm |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 14 |
| Pages of publication | 4625 |
| a | 6.1603 ± 0.0001 Å |
| b | 6.3726 ± 0.0002 Å |
| c | 17.9756 ± 0.0005 Å |
| α | 97.743 ± 0.002° |
| β | 99.269 ± 0.002° |
| γ | 96.969 ± 0.002° |
| Cell volume | 682.69 ± 0.03 Å3 |
| Cell temperature | 120 K |
| Ambient diffraction temperature | 120 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0223 |
| Residual factor for significantly intense reflections | 0.0221 |
| Weighted residual factors for significantly intense reflections | 0.0763 |
| Weighted residual factors for all reflections included in the refinement | 0.0765 |
| Goodness-of-fit parameter for significantly intense reflections | 1.87 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.86 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7214996.cif |
| 176453 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7214996.cif |
| 111011 | 2014-04-20 | cif/ Adding structures of 7214996, 7214997, 7214998, 7214999, 7215000, 7215001, 7215002 via cif-deposit CGI script. |
7214996.cif |
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Users of the data should acknowledge the original authors of the
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