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Information card for entry 7218808
Preview
| Coordinates | 7218808.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 4 |
|---|---|
| Formula | C11 H11 N3 O7 |
| Calculated formula | C11 H11 N3 O7 |
| SMILES | O=C(N)c1cnccn1.OC(=O)/C=C(C(=O)O)\CC(=O)O |
| Title of publication | Pharmaceutical cocrystals of the anti-tuberculosis drug pyrazinamide with dicarboxylic and tricarboxylic acids |
| Authors of publication | Wang, Jian-Rong; Ye, Chanjuan; Zhu, Bingqing; Zhou, Chun; Mei, Xuefeng |
| Journal of publication | CrystEngComm |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 4 |
| Pages of publication | 747 |
| a | 5.063 ± 0.0011 Å |
| b | 10.312 ± 0.003 Å |
| c | 12.716 ± 0.003 Å |
| α | 92.328 ± 0.016° |
| β | 101.006 ± 0.015° |
| γ | 92.647 ± 0.017° |
| Cell volume | 650.2 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1122 |
| Residual factor for significantly intense reflections | 0.0816 |
| Weighted residual factors for significantly intense reflections | 0.2465 |
| Weighted residual factors for all reflections included in the refinement | 0.2609 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.183 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180519 (current) | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/88. |
7218808.cif |
| 133149 | 2015-03-06 | cif/ Updating files of 7218806, 7218807, 7218808, 7218809 Original log message: Adding full bibliography for 7218806--7218809.cif. |
7218808.cif |
| 127535 | 2014-11-20 | cif/ Adding structures of 7218806, 7218807, 7218808, 7218809 via cif-deposit CGI script. |
7218808.cif |
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Users of the data should acknowledge the original authors of the
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