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Information card for entry 1544767
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| Coordinates | 1544767.cif |
|---|---|
| Structure factors | 1544767.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-(4-Nitrophenyl)acetic acid |
|---|---|
| Formula | C8 H7 N O4 |
| Calculated formula | C8 H7 N O4 |
| SMILES | OC(=O)Cc1ccc(N(=O)=O)cc1 |
| Title of publication | A monoclinic polymorph of 2-(4-nitrophenyl)acetic acid |
| Authors of publication | Kennedy, Alan R.; Silva de Moraes, Lygia |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 12 |
| Pages of publication | x161932 |
| a | 6.1364 ± 0.0005 Å |
| b | 5.1034 ± 0.0004 Å |
| c | 25.458 ± 0.003 Å |
| α | 90° |
| β | 95.937 ± 0.008° |
| γ | 90° |
| Cell volume | 792.98 ± 0.13 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.1091 |
| Residual factor for significantly intense reflections | 0.0536 |
| Weighted residual factors for significantly intense reflections | 0.1059 |
| Weighted residual factors for all reflections included in the refinement | 0.1302 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 189038 (current) | 2016-12-10 | cif/ hkl/ Adding structures of 1544767 via cif-deposit CGI script. |
1544767.cif 1544767.hkl |
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