Information card for entry 4517082

Structure parameters

• Common name: gallic acid isoniazid
• Formula: C13 H13 N3 O6
• Calculated formula: C13 H13 N3 O6
• SMILES: C(=O)(c1cc(c(c(c1)O)O)O)O.C(=O)(c1ccncc1)NN
• Title of publication: Structural Insights into Proton Conduction in Gallic Acid‒Isoniazid Cocrystals
• Authors of publication: Kaur, Ramanpreet; Perumal, S. S. R. R.; Bhattacharyya, Aninda J.; Yashonath, S.; Guru Row, T. N.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 2
• Pages of publication: 423
• a: 8.6468 ± 0.0009 Å
• b: 11.9143 ± 0.0009 Å
• c: 13.3865 ± 0.001 Å
• α: 94.405 ± 0.006°
• β: 99.33 ± 0.007°
• γ: 108.945 ± 0.008°
• Cell volume: 1274.7 ± 0.2 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.0876
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1135
• Weighted residual factors for all reflections included in the refinement: 0.1314
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No