Information card for entry 7206001
Common name |
Anilinium(1+) selenate |
Formula |
C12 H16 N2 O4 Se |
Calculated formula |
C12 H16 N2 O4 Se |
SMILES |
[Se](=O)(=O)([O-])[O-].[NH3+]c1ccccc1.[NH3+]c1ccccc1 |
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 |
29.1811 ± 0.0006 Å |
b |
6.3632 ± 0.0001 Å |
c |
7.5091 ± 0.0002 Å |
α |
90° |
β |
94.993 ± 0.002° |
γ |
90° |
Cell volume |
1389.04 ± 0.05 Å3 |
Cell temperature |
120 K |
Ambient diffraction temperature |
120 K |
Number of distinct elements |
5 |
Space group number |
5 |
Hermann-Mauguin space group symbol |
C 1 2 1 |
Hall space group symbol |
C 2y |
Residual factor for all reflections |
0.019 |
Residual factor for significantly intense reflections |
0.0188 |
Weighted residual factors for significantly intense reflections |
0.063 |
Weighted residual factors for all reflections included in the refinement |
0.0631 |
Goodness-of-fit parameter for significantly intense reflections |
1.54 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.54 |
Diffraction radiation wavelength |
1.54184 Å |
Diffraction radiation type |
CuKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
No |
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The link is:
https://www.crystallography.net/7206001.html