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Information card for entry 8104642
Preview
| Coordinates | 8104642.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H12 F5 N O2 |
|---|---|
| Calculated formula | C14 H12 F5 N O2 |
| SMILES | c1c(ccc2c1C(C(=O)N(C2=O)C)(C)CC(F)F)C(F)(F)F |
| Title of publication | Crystal structure of 4-(2,2-difluoroethyl)-2,4-dimethyl-6-(trifluoromethyl)isoquinoline-1,3(2H,4H)-dione, C14H12F5NO2 |
| Authors of publication | Liu, Jianlian; Du, Chaojun; Hao, Hong |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2021 |
| Journal volume | 236 |
| Journal issue | 5 |
| Pages of publication | 979 - 980 |
| a | 11.8292 ± 0.001 Å |
| b | 11.0987 ± 0.0008 Å |
| c | 11.648 ± 0.001 Å |
| α | 90° |
| β | 115.282 ± 0.011° |
| γ | 90° |
| Cell volume | 1382.8 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.1104 |
| Residual factor for significantly intense reflections | 0.0913 |
| Weighted residual factors for significantly intense reflections | 0.1541 |
| Weighted residual factors for all reflections included in the refinement | 0.1609 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 273470 (current) | 2022-03-07 | cif/ Adding structures of 8104642 via cif-deposit CGI script. |
8104642.cif |
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Users of the data should acknowledge the original authors of the
structural data.