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Information card for entry 7228842
Preview
Coordinates | 7228842.cif |
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Original paper (by DOI) | HTML |
Formula | C32 H36 Br2 F4 N8 O6 |
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Calculated formula | C32 H36 Br2 F4 N8 O6 |
SMILES | O=C(CCCCN1C(=O)N(C)c2ncn(c2C1=O)C)C.Brc1c(F)c(F)c(Br)c(F)c1F.C(CCCC(=O)C)N1C(=O)N(C)c2ncn(c2C1=O)C |
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 | 5.0832 ± 0.0006 Å |
b | 11.3132 ± 0.0014 Å |
c | 16.794 ± 0.002 Å |
α | 107.353 ± 0.007° |
β | 96.484 ± 0.007° |
γ | 90.132 ± 0.007° |
Cell volume | 915.26 ± 0.19 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 | 0.1044 |
Residual factor for significantly intense reflections | 0.051 |
Weighted residual factors for significantly intense reflections | 0.1236 |
Weighted residual factors for all reflections included in the refinement | 0.1467 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
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. |
7228842.cif |
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Users of the data should acknowledge the original authors of the
structural data.