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Information card for entry 4511768
Preview
| Coordinates | 4511768.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C29 H28 N2 O9 S |
|---|---|
| Calculated formula | C29 H28 N2 O9 S |
| SMILES | o1c(cc(=O)c2c1cc(O)cc2O)c1ccc(O)c(c1)O.S(=O)(=O)(c1ccc(N)cc1)c1ccc(N)cc1.C(O)C |
| Title of publication | Preparation and Solid-State Characterization of Dapsone Drug–Drug Co-Crystals |
| Authors of publication | Jiang, Linglei; Huang, Ying; Zhang, Qi; He, Hongyan; Xu, Yun; Mei, Xuefeng |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2014 |
| Journal volume | 14 |
| Journal issue | 9 |
| Pages of publication | 4562 |
| a | 22.293 ± 0.002 Å |
| b | 7.7975 ± 0.0007 Å |
| c | 16.0553 ± 0.0014 Å |
| α | 90° |
| β | 91.814 ± 0.005° |
| γ | 90° |
| Cell volume | 2789.5 ± 0.4 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.1829 |
| Residual factor for significantly intense reflections | 0.0694 |
| Weighted residual factors for significantly intense reflections | 0.16 |
| Weighted residual factors for all reflections included in the refinement | 0.2169 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.964 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4511768.cif |
| 179664 | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/17. |
4511768.cif |
| 122869 | 2014-09-06 | cif/ Updating files of 4511765, 4511766, 4511767, 4511768, 4511769, 4511770 Original log message: Adding full bibliography for 4511765--4511770.cif. |
4511768.cif |
| 122241 | 2014-08-20 | cif/ Adding structures of 4511768 via cif-deposit CGI script. |
4511768.cif |
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