Information card for entry 2016104
Chemical name |
4-(dimethylamino)benzaldehyde‒6-phenyl-1,3,5-triazine-2,4-diamine (1/1) |
Formula |
C18 H20 N6 O |
Calculated formula |
C18 H20 N6 O |
SMILES |
O=Cc1ccc(N(C)C)cc1.Nc1nc(N)nc(n1)c1ccccc1 |
Title of publication |
A 1:1 cocrystal of 4-(dimethylamino)benzaldehyde and 6-phenyl-1,3,5-triazine-2,4-diamine |
Authors of publication |
Habibi, Mohammad Hossein; Zendehdel, Mahmoud; Barati, Kazem; Harrington, Ross W.; Clegg, William |
Journal of publication |
Acta Crystallographica Section C |
Year of publication |
2007 |
Journal volume |
63 |
Journal issue |
8 |
Pages of publication |
o474 - o476 |
a |
15.848 ± 0.003 Å |
b |
10.689 ± 0.002 Å |
c |
20.078 ± 0.005 Å |
α |
90° |
β |
91.38 ± 0.011° |
γ |
90° |
Cell volume |
3400.2 ± 1.2 Å3 |
Cell temperature |
150 ± 2 K |
Ambient diffraction temperature |
150 ± 2 K |
Number of distinct elements |
4 |
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 |
0.0635 |
Residual factor for significantly intense reflections |
0.0446 |
Weighted residual factors for significantly intense reflections |
0.1145 |
Weighted residual factors for all reflections included in the refinement |
0.1285 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.052 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
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The link is:
https://www.crystallography.net/2016104.html