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Information card for entry 7206000
Preview
| Coordinates | 7206000.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Anilinium(1+) selenate dihydrate |
|---|---|
| Formula | C12 H20 N2 O6 Se |
| Calculated formula | C12 H20 N2 O6 Se |
| SMILES | c1(ccccc1)[NH3+].O=[Se](=O)([O-])[O-].O.c1(ccccc1)[NH3+].O |
| Title of publication | Semi-organic salts of aniline with inorganic acids: prospective materials for the second harmonic generation |
| Authors of publication | Matulková, Irena; Cihelka, Jaroslav; Fejfarová, Karla; Dušek, Michal; Pojarová, Michaela; Vaněk, Přemysl; Kroupa, Jan; Šála, Michal; Krupková, Radmila; Němec, Ivan |
| Journal of publication | CrystEngComm |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 12 |
| Pages of publication | 4131 |
| a | 9.412 ± 0.0009 Å |
| b | 9.0979 ± 0.0007 Å |
| c | 17.819 ± 0.002 Å |
| α | 90° |
| β | 98.053 ± 0.01° |
| γ | 90° |
| Cell volume | 1510.8 ± 0.3 Å3 |
| Cell temperature | 295 K |
| Ambient diffraction temperature | 295 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1328 |
| Residual factor for significantly intense reflections | 0.0473 |
| Weighted residual factors for significantly intense reflections | 0.097 |
| Weighted residual factors for all reflections included in the refinement | 0.1133 |
| Goodness-of-fit parameter for significantly intense reflections | 1.27 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.92 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180391 (current) | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/60. |
7206000.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7206000.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7206000.cif |
| 21307 | 2011-06-22 | ../uploads/cif-deposit/cod/cif Adding structures of 7205999, 7206000, 7206001 via cif-deposit CGI script. |
7206000.cif |
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