Information card for entry 2104329
Common name |
Pigment Yellow 191, beta-phase |
Formula |
C17 H19 Ca Cl N4 O10 S2 |
Calculated formula |
C17 H19 Ca Cl N4 O10 S2 |
SMILES |
C1(=NNc2c(S(=O)(=O)[O-])cc(c(c2)Cl)C)C(=O)N(N=C1C)c1cc(S(=O)(=O)[O-])ccc1.[Ca+2].O.O.O |
Title of publication |
Structure determination of seven phases and solvates of Pigment Yellow 183 and Pigment Yellow 191 from X-ray powder and single-crystal data |
Authors of publication |
Ivashevskaya, Svetlana N.; van de Streek, Jacco; Djanhan, Juste E.; Brüning, Jürgen; Alig, Edith; Bolte, Michael; Schmidt, Martin U.; Blaschka, Peter; Höffken, Hans Wolfgang; Erk, Peter |
Journal of publication |
Acta Crystallographica Section B |
Year of publication |
2009 |
Journal volume |
65 |
Journal issue |
2 |
Pages of publication |
212 - 222 |
a |
6.014 ± 0.0001 Å |
b |
10.8169 ± 0.0002 Å |
c |
18.0938 ± 0.0003 Å |
α |
85.677 ± 0.001° |
β |
86.392 ± 0.001° |
γ |
75.783 ± 0.001° |
Cell volume |
1136.55 ± 0.03 Å3 |
Cell temperature |
293 ± 2 K |
Ambient diffraction temperature |
293 ± 2 K |
Number of distinct elements |
7 |
Space group number |
2 |
Hermann-Mauguin space group symbol |
P -1 |
Hall space group symbol |
-P 1 |
Goodness-of-fit parameter for all reflections |
0.769 |
Diffraction radiation wavelength |
0.649819 Å |
Diffraction radiation type |
synchrotron |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
No |
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The link is:
https://www.crystallography.net/2104329.html