Information card for entry 7210017

Structure parameters

• Formula: C16 H18 N6 O6
• Calculated formula: C16 H18 N6 O6
• SMILES: c1(ccncc1)C(=O)NN.C(=C\C(=O)O)/C(=O)O.c1(ccncc1)C(=O)NN
• 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: 7.8906 ± 0.0016 Å
• b: 8.703 ± 0.0017 Å
• c: 12.517 ± 0.003 Å
• α: 90°
• β: 97.84 ± 0.03°
• γ: 90°
• Cell volume: 851.5 ± 0.3 ų
• 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: 0.0526
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1207
• Weighted residual factors for all reflections included in the refinement: 0.1229
• Goodness-of-fit parameter for all reflections included in the refinement: 1.153
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No