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Information card for entry 7240290
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Coordinates | 7240290.cif |
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Original paper (by DOI) | HTML |
Formula | C6 H7 N3 O |
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Calculated formula | C6 H7 N3 O |
SMILES | O=C(NN)c1ccncc1 |
Title of publication | Discovery of new polymorphs of the tuberculosis drug isoniazid |
Authors of publication | Zhang, Keke; Fellah, Noalle; Shtukenberg, Alexander G.; Fu, Xiaoyan; Hu, Chunhua; Ward, Michael D. |
Journal of publication | CrystEngComm |
Year of publication | 2020 |
a | 34.428 ± 0.005 Å |
b | 3.812 ± 0.0006 Å |
c | 19.787 ± 0.003 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2596.8 ± 0.7 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 4 |
Space group number | 29 |
Hermann-Mauguin space group symbol | P c a 21 |
Hall space group symbol | P 2c -2ac |
Residual factor for all reflections | 0.085 |
Residual factor for significantly intense reflections | 0.0515 |
Weighted residual factors for significantly intense reflections | 0.105 |
Weighted residual factors for all reflections included in the refinement | 0.1202 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
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250517 (current) | 2020-04-09 | cif/ Adding structures of 7240290 via cif-deposit CGI script. |
7240290.cif |
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Users of the data should acknowledge the original authors of the
structural data.