Information card for entry 4507464

Structure parameters

• Common name: izoniazid - suberic acid cocrystal
• Formula: C20 H28 N6 O6
• Calculated formula: C20 H28 N6 O6
• SMILES: OC(=O)CCCCCCC(=O)O.NNC(=O)c1ccncc1.O=C(c1ccncc1)NN
• 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: 6.8989 ± 0.0002 Å
• b: 7.4686 ± 0.0003 Å
• c: 21.375 ± 0.0009 Å
• α: 84.096 ± 0.001°
• β: 82.381 ± 0.001°
• γ: 89.843 ± 0.002°
• Cell volume: 1085.77 ± 0.07 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: 0.0666
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1145
• Weighted residual factors for all reflections included in the refinement: 0.1296
• Goodness-of-fit parameter for all reflections included in the refinement: 0.957
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No