Information card for entry 7229693
| Formula |
C21 H16.5 Cl0.5 F3 N5 O3 S2 |
| Calculated formula |
C21 H16.5 Cl0.5 F3 N5 O3 S2 |
| Title of publication |
Cocrystal structure design for CH5134731 based on isomorphism |
| Authors of publication |
Tanida, S.; Takata, N.; Takano, R.; Sakon, A.; Ueto, T.; Shiraki, K.; Kadota, K.; Tozuka, Y.; Ishigai, M. |
| Journal of publication |
CrystEngComm |
| Year of publication |
2018 |
| Journal volume |
20 |
| Journal issue |
3 |
| Pages of publication |
362 |
| a |
11.24851 ± 0.00018 Å |
| b |
20.6292 ± 0.0004 Å |
| c |
10.0577 ± 0.0002 Å |
| α |
90° |
| β |
91.7969 ± 0.0009° |
| γ |
90° |
| Cell volume |
2332.72 ± 0.07 Å3 |
| Cell temperature |
93 K |
| Ambient diffraction temperature |
93 K |
| Number of distinct elements |
7 |
| 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 |
0.0738 |
| Residual factor for significantly intense reflections |
0.0478 |
| Weighted residual factors for significantly intense reflections |
0.1352 |
| Weighted residual factors for all reflections included in the refinement |
0.1917 |
| Goodness-of-fit parameter for all reflections included in the refinement |
1.068 |
| Diffraction radiation wavelength |
1.54187 Å |
| Diffraction radiation type |
CuKα |
| Has coordinates |
Yes |
| Has disorder |
Yes |
| Has Fobs |
No |
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https://www.crystallography.net/7229693.html
