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Information card for entry 4035173
Preview
| Coordinates | 4035173.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C7 H5 F3 N2 O |
|---|---|
| Calculated formula | C7 H5 F3 N2 O |
| SMILES | Fc1c(F)nc(F)cc1NC(=O)C |
| Title of publication | Prediction of <sup>19</sup>F NMR Chemical Shifts for Fluorinated Aromatic Compounds. |
| Authors of publication | Saunders, Carla; Khaled, Mohammad B.; Weaver, 3rd, Jimmie D; Tantillo, Dean J. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2018 |
| Journal volume | 83 |
| Journal issue | 6 |
| Pages of publication | 3220 - 3225 |
| a | 7.3367 ± 0.0007 Å |
| b | 12.348 ± 0.0012 Å |
| c | 8.6496 ± 0.0009 Å |
| α | 90° |
| β | 105.847 ± 0.001° |
| γ | 90° |
| Cell volume | 753.82 ± 0.13 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| 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 | 0.0514 |
| Residual factor for significantly intense reflections | 0.04 |
| Weighted residual factors for significantly intense reflections | 0.104 |
| Weighted residual factors for all reflections included in the refinement | 0.1124 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 226650 (current) | 2019-11-11 | cif/ Adding structures of 4035173 via cif-deposit CGI script. |
4035173.cif |
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Users of the data should acknowledge the original authors of the
structural data.