Information card for entry 7212464

Structure parameters

• Common name: (4-hydroxybenzoic acid).(isonicotinic acid hydrazide)
• Chemical name: (4-hydroxybenzoic acid).(isonicotinic acid hydrazide)
• Formula: C13 H13 N3 O4
• Calculated formula: C13 H13 N3 O4
• SMILES: c1(ccncc1)C(=O)NN.c1(ccc(cc1)O)C(=O)O
• Title of publication: One-pot covalent and supramolecular synthesis of pharmaceutical co-crystals using the API isoniazid: a potential supramolecular reagent
• Authors of publication: Lemmerer, Andreas; Bernstein, Joel; Kahlenberg, Volker
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 10
• Pages of publication: 2856
• a: 12.9083 ± 0.0005 Å
• b: 4.9898 ± 0.0001 Å
• c: 20.3294 ± 0.0009 Å
• α: 90°
• β: 91.85 ± 0.004°
• γ: 90°
• Cell volume: 1308.73 ± 0.08 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0409
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0776
• Weighted residual factors for all reflections included in the refinement: 0.0802
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No