Information card for entry 4517080

Structure parameters

• Common name: gallic acid isoniazid dihydrate
• Chemical name: 3,4,5-trihydroxybenzoic acid:isonicotinic acid hydrazide dihydrate
• Formula: C13 H15 N3 O7
• Calculated formula: C13 H15 N3 O7
• SMILES: C(=O)(c1cc(c(c(c1)O)O)O)[O-].C(=O)(c1cc[nH+]cc1)NN.O
• 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: 6.8406 ± 0.0004 Å
• b: 22.4497 ± 0.0009 Å
• c: 8.9864 ± 0.0005 Å
• α: 90°
• β: 101.49 ± 0.005°
• γ: 90°
• Cell volume: 1352.38 ± 0.12 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.074
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.1036
• Weighted residual factors for all reflections included in the refinement: 0.1151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No