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Information card for entry 7228844
Preview
| Coordinates | 7228844.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C19 H18 F4 I2 N4 O3 |
|---|---|
| Calculated formula | C19 H18 F4 I2 N4 O3 |
| SMILES | O=C(CCCCN1C(=O)N(C)c2ncn(c2C1=O)C)C.Ic1c(F)c(F)c(I)c(F)c1F |
| 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 | 16.5437 ± 0.0005 Å |
| b | 31.4061 ± 0.0009 Å |
| c | 4.4844 ± 0.0001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2329.97 ± 0.11 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0953 |
| Residual factor for significantly intense reflections | 0.0531 |
| Weighted residual factors for significantly intense reflections | 0.1338 |
| Weighted residual factors for all reflections included in the refinement | 0.1613 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| 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. |
7228844.cif |
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Users of the data should acknowledge the original authors of the
structural data.