Information card for entry 7240290

Structure parameters

• Formula: C6 H7 N3 O
• Calculated formula: C6 H7 N3 O
• 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 ų
• 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