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Information card for entry 7215001
Preview
| Coordinates | 7215001.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C8 H24 N44 O12 |
|---|---|
| Calculated formula | C2 H6 N6 O3 |
| SMILES | O=N(=O)[O-].Nc1[nH]c(N)[nH+]n1 |
| 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 | 9.5195 ± 0.0001 Å |
| b | 9.1 ± 0.0001 Å |
| c | 7.4127 ± 0.0001 Å |
| α | 90° |
| β | 95.988 ± 0.001° |
| γ | 90° |
| Cell volume | 638.64 ± 0.013 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0293 |
| Residual factor for significantly intense reflections | 0.0281 |
| Weighted residual factors for significantly intense reflections | 0.0769 |
| Weighted residual factors for all reflections included in the refinement | 0.0781 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.117 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180481 (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 7/21/50. |
7215001.cif |
| 111011 | 2014-04-20 | cif/ Adding structures of 7214996, 7214997, 7214998, 7214999, 7215000, 7215001, 7215002 via cif-deposit CGI script. |
7215001.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
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.
Users of the data should acknowledge the original authors of the
structural data.