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Information card for entry 7214999
Preview
| Coordinates | 7214999.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C4 H12 Cl2 N10 O8 |
|---|---|
| Calculated formula | C2 H6 Cl N5 O4 |
| SMILES | Cl(=O)(=O)(=O)[O-].[nH]1c([nH+]nc1N)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 | 5.3075 ± 0.0002 Å |
| b | 7.5977 ± 0.0004 Å |
| c | 9.161 ± 0.0005 Å |
| α | 74.424 ± 0.005° |
| β | 84.547 ± 0.004° |
| γ | 83.648 ± 0.004° |
| Cell volume | 352.84 ± 0.03 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 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 | 0.0284 |
| Residual factor for significantly intense reflections | 0.0278 |
| Weighted residual factors for significantly intense reflections | 0.0741 |
| Weighted residual factors for all reflections included in the refinement | 0.0745 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180480 (current) | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/49. |
7214999.cif |
| 111011 | 2014-04-20 | cif/ Adding structures of 7214996, 7214997, 7214998, 7214999, 7215000, 7215001, 7215002 via cif-deposit CGI script. |
7214999.cif |
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Users of the data should acknowledge the original authors of the
structural data.