Information card for entry 4513042

Structure parameters

• Chemical name: 2(Pyrazinamide).(4-nitrobenzoic acid)
• Formula: C17 H15 N7 O6
• Calculated formula: C17 H15 N7 O6
• SMILES: c1(nccnc1)C(=O)N.c1(nccnc1)C(=O)N.c1(ccc(cc1)C(=O)O)N(=O)=O
• Title of publication: A Tale of Two Stoichiometrically Diverse Cocrystals
• Authors of publication: Abourahma, Heba; Shah, Dhaval D.; Melendez, Jesus; Johnson, Elizabeth J.; Holman, K. Travis
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 7
• Pages of publication: 3101
• a: 3.6371 ± 0.0011 Å
• b: 36.541 ± 0.011 Å
• c: 6.564 ± 0.002 Å
• α: 90°
• β: 94.998 ± 0.003°
• γ: 90°
• Cell volume: 869.1 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.045
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.0921
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No