Information card for entry 7126249
| Formula |
C22 H14 N2 O5 |
| Calculated formula |
C22 H14 N2 O5 |
| SMILES |
O=C1NC(=O)C(=Cc2cc3c(cc(OC(=O)c4ccccc4)cc3)cc2)C(=O)N1 |
| Title of publication |
Hydrogen bond-directed supramolecular polymorphism leading to soft and hard molecular ordering. |
| Authors of publication |
Aizawa, Takumi; Aratsu, Keisuke; Datta, Sougata; Mashimo, Takaki; Seki, Tomohiro; Kajitani, Takashi; Silly, Fabien; Yagai, Shiki |
| Journal of publication |
Chemical communications (Cambridge, England) |
| Year of publication |
2020 |
| Journal volume |
56 |
| Journal issue |
31 |
| Pages of publication |
4280 - 4283 |
| a |
12.7979 ± 0.0001 Å |
| b |
5.74316 ± 0.00005 Å |
| c |
22.89076 ± 0.00019 Å |
| α |
90° |
| β |
92.3207 ± 0.0007° |
| γ |
90° |
| Cell volume |
1681.1 ± 0.02 Å3 |
| Cell temperature |
123 K |
| Ambient diffraction temperature |
123 K |
| Number of distinct elements |
4 |
| Space group number |
14 |
| Hermann-Mauguin space group symbol |
P 1 21/n 1 |
| Hall space group symbol |
-P 2yn |
| Residual factor for all reflections |
0.0461 |
| Residual factor for significantly intense reflections |
0.0419 |
| Weighted residual factors for significantly intense reflections |
0.114 |
| Weighted residual factors for all reflections included in the refinement |
0.1169 |
| Goodness-of-fit parameter for all reflections included in the refinement |
1.065 |
| Diffraction radiation probe |
x-ray |
| 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/7126249.html
