Information card for entry 7206136

Structure parameters

• Common name: Pyrazinecarboxamide:4-aminosalicylic acid co-crystal hydrate
• Formula: C12 H14 N4 O5
• Calculated formula: C12 H14 N4 O5
• SMILES: O=C(O)c1c(O)cc(N)cc1.O=C(N)c1nccnc1.O
• Title of publication: Drug-drug co-crystals: Temperature-dependent proton mobility in the molecular complex of isoniazid with 4-aminosalicylic acid
• Authors of publication: Grobelny, Pawel; Mukherjee, Arijit; Desiraju, Gautam R.
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 13
• Pages of publication: 4358
• a: 6.778 ± 0.0014 Å
• b: 7.038 ± 0.0014 Å
• c: 15.05 ± 0.003 Å
• α: 96.59 ± 0.03°
• β: 98.42 ± 0.03°
• γ: 105.27 ± 0.03°
• Cell volume: 676.2 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 ± 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: 0.1284
• Residual factor for significantly intense reflections: 0.063
• Weighted residual factors for significantly intense reflections: 0.1318
• Weighted residual factors for all reflections included in the refinement: 0.1792
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No