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Information card for entry 7216241
Preview
| Coordinates | 7216241.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | COCRYSTAL 1 |
|---|---|
| Formula | C12 H13 Cl N6 O5 S2 |
| Calculated formula | C12 H13 Cl N6 O5 S2 |
| SMILES | Clc1c(S(=O)(=O)N)cc2S(=O)(=O)NCNc2c1.O=C(c1nccnc1)N |
| Title of publication | Structural and physicochemical aspects of hydrochlorothiazide co-crystals |
| Authors of publication | Wang, Jian-Rong; Ye, Chanjuan; Mei, Xuefeng |
| Journal of publication | CrystEngComm |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 30 |
| Pages of publication | 6996 |
| a | 7.673 ± 0.006 Å |
| b | 13.318 ± 0.011 Å |
| c | 16.25 ± 0.014 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1661 ± 2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.112 |
| Residual factor for significantly intense reflections | 0.0538 |
| Weighted residual factors for significantly intense reflections | 0.0996 |
| Weighted residual factors for all reflections included in the refinement | 0.1215 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7216241.cif |
| 180493 | 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 7/21/62. |
7216241.cif |
| 121579 | 2014-08-08 | cif/ Updating files of 7216241, 7216242, 7216243, 7216244 Original log message: Adding full bibliography for 7216241--7216244.cif. |
7216241.cif |
| 115050 | 2014-06-02 | cif/ Adding structures of 7216241, 7216242, 7216243, 7216244 via cif-deposit CGI script. |
7216241.cif |
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Users of the data should acknowledge the original authors of the
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