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Information card for entry 1544147
Preview
| Coordinates | 1544147.cif |
|---|---|
| Structure factors | 1544147.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 4-Fluoro-<i>N</i>-methyl-<i>N</i>-nitroaniline |
|---|---|
| Formula | C7 H7 F N2 O2 |
| Calculated formula | C7 H7 F N2 O2 |
| SMILES | Fc1ccc(N(N(=O)=O)C)cc1 |
| Title of publication | 4-Fluoro-<i>N</i>-methyl-<i>N</i>-nitroaniline |
| Authors of publication | Gajda, Katarzyna; Dziuk, Błażej; Daszkiewicz, Zdzisław |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 9 |
| Pages of publication | x161446 |
| a | 13.1126 ± 0.0005 Å |
| b | 6.8916 ± 0.0003 Å |
| c | 16.1831 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1462.41 ± 0.1 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0366 |
| Residual factor for significantly intense reflections | 0.0302 |
| Weighted residual factors for significantly intense reflections | 0.0807 |
| Weighted residual factors for all reflections included in the refinement | 0.085 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1544147.cif 1544147.hkl |
| 186613 | 2016-09-17 | cif/ hkl/ Adding structures of 1544147 via cif-deposit CGI script. |
1544147.cif 1544147.hkl |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.