Information card for entry 1505171

Structure parameters

• Chemical name: 3-(4-pyridyl)-pyrazole, 2,6-difluorobenzoic acid
• Formula: C15 H11 F2 N3 O2
• Calculated formula: C15 H11 F2 N3 O2
• SMILES: [nH+]1ccc(cc1)c1n[nH]cc1.c1(C(=O)[O-])c(F)cccc1F
• Title of publication: Cocrystal or Salt: Does It Really Matter?
• Authors of publication: Aakeröy, Christer B.; Fasulo, Meg E.; Desper, John
• Journal of publication: Molecular Pharmaceutics
• Year of publication: 2007
• Journal volume: 4
• Journal issue: 3
• Pages of publication: 317
• a: 7.1555 ± 0.0008 Å
• b: 17.958 ± 0.002 Å
• c: 10.9686 ± 0.0012 Å
• α: 90°
• β: 101.301 ± 0.002°
• γ: 90°
• Cell volume: 1382.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0607
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1056
• Weighted residual factors for all reflections included in the refinement: 0.1137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No