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Information card for entry 1559518
Preview
| Coordinates | 1559518.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H26 N8 O9 |
|---|---|
| Calculated formula | C22 H26 N8 O9 |
| SMILES | O.c1c(OC)c(OC)c(OC)cc1Cc1c[nH+]c(nc1N)N.o1c(/C=N/N2CC([O-])=NC2=O)ccc1N(=O)=O |
| Title of publication | Drug-Drug Binary Solids of Nitrofurantoin and Trimethoprim: Crystal Engineering and Pharmaceutical Properties. |
| Authors of publication | Maity, Dilip Kumar; Paul, Rakesh Kumar; Desiraju, Gautam R. |
| Journal of publication | Molecular pharmaceutics |
| Year of publication | 2020 |
| a | 8.7029 ± 0.0012 Å |
| b | 9.346 ± 0.0013 Å |
| c | 15.91 ± 0.002 Å |
| α | 91.563 ± 0.006° |
| β | 100.298 ± 0.007° |
| γ | 107.29 ± 0.008° |
| Cell volume | 1211.2 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0587 |
| Residual factor for significantly intense reflections | 0.0464 |
| Weighted residual factors for significantly intense reflections | 0.1089 |
| Weighted residual factors for all reflections included in the refinement | 0.1153 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 259155 (current) | 2020-11-17 | cif/ Adding structures of 1559518, 1559519, 1559520, 1559521, 1559522, 1559523, 1559524, 1559525 via cif-deposit CGI script. |
1559518.cif |
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Users of the data should acknowledge the original authors of the
structural data.