Information card for entry 4507465

Structure parameters

• Common name: isoniazid - cinnamic acid cocrystal
• Formula: C15 H15 N3 O3
• Calculated formula: C15 H15 N3 O3
• SMILES: O=C(O)/C=C/c1ccccc1.O=C(NN)c1ccncc1
• Title of publication: Crystal and Molecular Structure and Stability of Isoniazid Cocrystals with Selected Carboxylic Acids
• Authors of publication: Sarcevica, Inese; Orola, Liana; Veidis, Mikelis V.; Podjava, Anton; Belyakov, Sergey
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 3
• Pages of publication: 1082
• a: 7.4573 ± 0.0003 Å
• b: 9.5154 ± 0.0004 Å
• c: 10.1737 ± 0.0003 Å
• α: 96.904 ± 0.003°
• β: 103.264 ± 0.002°
• γ: 101.946 ± 0.0018°
• Cell volume: 676.7 ± 0.05 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0742
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1277
• Weighted residual factors for all reflections included in the refinement: 0.1436
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No