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Information card for entry 7210019
Preview
Coordinates | 7210019.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C16 H17 N5 O6 |
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Calculated formula | C16 H17 N5 O6 |
SMILES | O=C(O)/C=C/C(=O)O.n1ccc(C(=O)NN)cc1.O=C(c1cccnc1)N |
Title of publication | Novel solid forms of the anti-tuberculosis drug, Isoniazid: ternary and polymorphic cocrystals |
Authors of publication | Aitipamula, Srinivasulu; Wong, Annie B. H.; Chow, Pui Shan; Tan, Reginald B. H. |
Journal of publication | CrystEngComm |
Year of publication | 2013 |
Journal volume | 15 |
Journal issue | 29 |
Pages of publication | 5877 |
a | 5.0595 ± 0.001 Å |
b | 17.246 ± 0.003 Å |
c | 19.056 ± 0.004 Å |
α | 90° |
β | 97.25 ± 0.03° |
γ | 90° |
Cell volume | 1649.5 ± 0.6 Å3 |
Cell temperature | 110 ± 2 K |
Ambient diffraction temperature | 110 ± 2 K |
Number of distinct elements | 4 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0602 |
Residual factor for significantly intense reflections | 0.0589 |
Weighted residual factors for significantly intense reflections | 0.1548 |
Weighted residual factors for all reflections included in the refinement | 0.1595 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.184 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7210019.html
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Users of the data should acknowledge the original authors of the
structural data.