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Information card for entry 1549340
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| Coordinates | 1549340.cif |
|---|---|
| Structure factors | 1549340.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-Difluoromethyl-5-[4-(trifluoromethyl)phenyl]isoxazole |
|---|---|
| Formula | C11 H6 F5 N O |
| Calculated formula | C11 H6 F5 N O |
| SMILES | FC(F)c1noc(c1)c1ccc(cc1)C(F)(F)F |
| Title of publication | 3-Difluoromethyl-5-[4-(trifluoromethyl)phenyl]isoxazole |
| Authors of publication | Zhao, Hui |
| Journal of publication | IUCrData |
| Year of publication | 2018 |
| Journal volume | 3 |
| Journal issue | 4 |
| Pages of publication | x180445 |
| a | 13.1081 ± 0.0013 Å |
| b | 11.1491 ± 0.0013 Å |
| c | 7.1798 ± 0.0011 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1049.3 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 57 |
| Hermann-Mauguin space group symbol | P b c m |
| Hall space group symbol | -P 2c 2b |
| Residual factor for all reflections | 0.1037 |
| Residual factor for significantly intense reflections | 0.0786 |
| Weighted residual factors for significantly intense reflections | 0.2621 |
| Weighted residual factors for all reflections included in the refinement | 0.2924 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.073 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 207571 (current) | 2018-04-30 | cif/ hkl/ Adding structures of 1549340 via cif-deposit CGI script. |
1549340.cif 1549340.hkl |
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