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Information card for entry 1544354
Preview
| Coordinates | 1544354.cif |
|---|---|
| Structure factors | 1544354.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 4-Carboxy-2-(pyridinium-2-yl)-1<i>H</i>-imidazole-5-carboxylate |
|---|---|
| Formula | C10 H7 N3 O4 |
| Calculated formula | C10 H7 N3 O4 |
| SMILES | O=C([O-])c1[nH]c(nc1C(=O)O)c1[nH+]cccc1 |
| Title of publication | Zwitterionic 4-carboxy-2-(pyridinium-2-yl)-1<i>H</i>-imidazole-5-carboxylate |
| Authors of publication | Zhang, Kanglong; Qi, Xiaojin; Yuan, Bingnian |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 10 |
| Pages of publication | x161641 |
| a | 11.701 ± 0.002 Å |
| b | 10.947 ± 0.002 Å |
| c | 7.4253 ± 0.0015 Å |
| α | 90° |
| β | 107.68 ± 0.03° |
| γ | 90° |
| Cell volume | 906.2 ± 0.3 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 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 | 0.0527 |
| Residual factor for significantly intense reflections | 0.0469 |
| Weighted residual factors for significantly intense reflections | 0.1193 |
| Weighted residual factors for all reflections included in the refinement | 0.1243 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 187573 (current) | 2016-10-26 | cif/ hkl/ Adding structures of 1544354 via cif-deposit CGI script. |
1544354.cif 1544354.hkl |
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Users of the data should acknowledge the original authors of the
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