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Information card for entry 7240447
Preview
| Coordinates | 7240447.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C20 H22 N4 O5 S |
|---|---|
| Calculated formula | C20 H22 N4 O5 S |
| SMILES | n1c(nc(cc1C)C)NS(=O)(=O)c1ccc(cc1)N.c1(c(c(ccc1)C)O)C(=O)O |
| Title of publication | Solution and calorimetric thermodynamic study of a new 1:1 sulfamethazine ‒ 3- methylsalicylic acid co-crystal |
| Authors of publication | Ahuja, Dipali; Svärd, Michael; Lusi, Matteo; Rasmuson, Ake |
| Journal of publication | CrystEngComm |
| Year of publication | 2020 |
| a | 11.0926 ± 0.0006 Å |
| b | 14.8423 ± 0.0008 Å |
| c | 25.6676 ± 0.0014 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4225.9 ± 0.4 Å3 |
| Cell temperature | 104 ± 2 K |
| Ambient diffraction temperature | 104 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0726 |
| Residual factor for significantly intense reflections | 0.0535 |
| Weighted residual factors for significantly intense reflections | 0.1113 |
| Weighted residual factors for all reflections included in the refinement | 0.1183 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.159 |
| Diffraction radiation wavelength | 0.71076 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 251516 (current) | 2020-05-05 | cif/ Adding structures of 7240447 via cif-deposit CGI script. |
7240447.cif |
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Users of the data should acknowledge the original authors of the
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