Information card for entry 2210742
Chemical name |
3,3'-(1,4-dioxopyrrolo[3,4-c]pyrrole-3,6-diyl)dibenzonitrile dimethylacetamide disolvate |
Formula |
C28 H28 N6 O4 |
Calculated formula |
C28 H28 N6 O4 |
SMILES |
c1(cc(ccc1)C#N)C1NC(=O)C2=C(c3cc(ccc3)C#N)NC(=O)C=12.N(C(=O)C)(C)C.N(C(=O)C)(C)C |
Title of publication |
3,3'-(1,4-Dioxopyrrolo[3,4-<i>c</i>]pyrrole-3,6-diyl)dibenzonitrile dimethylacetamide disolvate |
Authors of publication |
Mizuguchi, Jin; Arai, Ayako |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2006 |
Journal volume |
62 |
Journal issue |
10 |
Pages of publication |
o4382 - o4384 |
a |
16.129 ± 0.005 Å |
b |
4.02 ± 0.005 Å |
c |
20.676 ± 0.006 Å |
α |
90° |
β |
105.18 ± 0.02° |
γ |
90° |
Cell volume |
1293.8 ± 1.7 Å3 |
Cell temperature |
296 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 significantly intense reflections |
0.1094 |
Weighted residual factors for all reflections included in the refinement |
0.3471 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.136 |
Diffraction radiation wavelength |
0.71069 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
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https://www.crystallography.net/2210742.html