Information card for entry 2203781
Chemical name |
Bis-(5-amino-3-methyl-1-phenyl-1H-pyrazol-4-yl)-3,4,5-trimethoxyphenylmethane |
Formula |
C30 H32 N6 O3 |
Calculated formula |
C30 H32 N6 O3 |
SMILES |
COc1cc(cc(c1OC)OC)C(c1c(C)nn(c1N)c1ccccc1)c1c(C)nn(c1N)c1ccccc1 |
Title of publication |
Bis(5-amino-3-methyl-1-phenyl-1<i>H</i>-pyrazol-4-yl)-3,4,5-trimethoxyphenylmethane: sheets built from N—H···N and N—H···O hydrogen bonds |
Authors of publication |
Low, John N.; Cobo, Justo; Portilla, Jaime; Quiroga, Jairo; Glidewell, Christopher |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2004 |
Journal volume |
60 |
Journal issue |
6 |
Pages of publication |
o1034 - o1037 |
a |
9.754 ± 0.0002 Å |
b |
33.4646 ± 0.0007 Å |
c |
8.901 ± 0.0001 Å |
α |
90° |
β |
103.602 ± 0.0009° |
γ |
90° |
Cell volume |
2823.92 ± 0.09 Å3 |
Cell temperature |
120 ± 2 K |
Ambient diffraction temperature |
120 ± 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 |
0.0778 |
Residual factor for significantly intense reflections |
0.0554 |
Weighted residual factors for significantly intense reflections |
0.1314 |
Weighted residual factors for all reflections included in the refinement |
0.1443 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.043 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
Yes |
Has Fobs |
Yes |
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https://www.crystallography.net/2203781.html