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Information card for entry 7228839
Preview
Coordinates | 7228839.cif |
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Original paper (by DOI) | HTML |
Formula | C16 H10 F4 I2 N6 O2 |
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Calculated formula | C16 H10 F4 I2 N6 O2 |
SMILES | C(=O)(N)c1cnccn1.c1(c(F)c(c(c(c1F)F)I)F)I.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 | 5.6157 ± 0.0003 Å |
b | 5.8013 ± 0.0003 Å |
c | 15.5403 ± 0.0008 Å |
α | 85.616 ± 0.002° |
β | 89.138 ± 0.002° |
γ | 80.7 ± 0.002° |
Cell volume | 498.16 ± 0.05 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 | 0.0356 |
Residual factor for significantly intense reflections | 0.0278 |
Weighted residual factors for significantly intense reflections | 0.0593 |
Weighted residual factors for all reflections included in the refinement | 0.062 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.109 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
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. |
7228839.cif |
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Users of the data should acknowledge the original authors of the
structural data.