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Information card for entry 7228841
Preview
Coordinates | 7228841.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C16 H10 Br2 F4 N6 O2 |
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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 |
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The link is: https://www.crystallography.net/7228841.html
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