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Information card for entry 7228841
Preview
| Coordinates | 7228841.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H10 Br2 F4 N6 O2 |
|---|---|
| Calculated formula | C16 H10 Br2 F4 N6 O2 |
| SMILES | C(=O)(N)c1cnccn1.c1(Br)c(c(c(c(c1F)F)Br)F)F.C(=O)(c1cnccn1)N |
| 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 | 5.2164 ± 0.0008 Å |
| b | 5.7379 ± 0.001 Å |
| c | 16.463 ± 0.003 Å |
| α | 98.285 ± 0.005° |
| β | 90.049 ± 0.005° |
| γ | 102.844 ± 0.005° |
| Cell volume | 475.14 ± 0.14 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0778 |
| Residual factor for significantly intense reflections | 0.044 |
| Weighted residual factors for significantly intense reflections | 0.0893 |
| Weighted residual factors for all reflections included in the refinement | 0.101 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7228841.cif |
| 199480 | 2017-08-03 | cif/ Adding structures of 7228839, 7228840, 7228841, 7228842, 7228843, 7228844 via cif-deposit CGI script. |
7228841.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.