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Information card for entry 7228840
Preview
| Coordinates | 7228840.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C17 H22 F2 I N2 O |
|---|---|
| Calculated formula | C17 H22 F2 I N2 O |
| Title of publication | Halogen bonded cocrystals of active pharmaceutical ingredients: pyrazinamide, lidocaine and pentoxifylline in combination with haloperfluorinated compounds |
| Authors of publication | Choquesillo-Lazarte, Duane; Nemec, Vinko; Cinčić, Dominik |
| Journal of publication | CrystEngComm |
| Year of publication | 2017 |
| a | 8.3275 ± 0.0015 Å |
| b | 15.183 ± 0.003 Å |
| c | 15.17 ± 0.003 Å |
| α | 90° |
| β | 100.678 ± 0.006° |
| γ | 90° |
| Cell volume | 1884.8 ± 0.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0558 |
| Residual factor for significantly intense reflections | 0.0449 |
| Weighted residual factors for significantly intense reflections | 0.1228 |
| Weighted residual factors for all reflections included in the refinement | 0.1377 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.07 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 199480 (current) | 2017-08-03 | cif/ Adding structures of 7228839, 7228840, 7228841, 7228842, 7228843, 7228844 via cif-deposit CGI script. |
7228840.cif |
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Users of the data should acknowledge the original authors of the
structural data.