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Information card for entry 8104767
Preview
| Coordinates | 8104767.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C7 H6 F3 N O2 |
|---|---|
| Calculated formula | C7 H6 F3 N O2 |
| SMILES | C(c1ccc(C(=O)OC)[nH]1)(F)(F)F |
| Title of publication | The crystal structure of methyl 5-(trifluoromethyl)-1H-pyrrole-2-carboxylate, C7H6F3NO2 |
| Authors of publication | Yang, De-Zheng; Gao, Ting; Zhao, Chun-Shen; Chai, Hui-Fang |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2021 |
| Journal volume | 236 |
| Journal issue | 3 |
| Pages of publication | 561 - 563 |
| a | 11.3688 ± 0.0004 Å |
| b | 10.6836 ± 0.0003 Å |
| c | 14.4518 ± 0.0005 Å |
| α | 90° |
| β | 112.532 ± 0.001° |
| γ | 90° |
| Cell volume | 1621.32 ± 0.09 Å3 |
| Cell temperature | 170 K |
| Ambient diffraction temperature | 170 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 | 0.0839 |
| Residual factor for significantly intense reflections | 0.0554 |
| Weighted residual factors for significantly intense reflections | 0.1413 |
| Weighted residual factors for all reflections included in the refinement | 0.1647 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 273727 (current) | 2022-03-16 | cif/ Adding structures of 8104767 via cif-deposit CGI script. |
8104767.cif |
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Users of the data should acknowledge the original authors of the
structural data.