Information card for entry 1505172

Structure parameters

• Chemical name: MF-34-33 3-(4-pyridyl)pyrazole, (Me5-PhCOOH)2
• Formula: C32 H39 N3 O4
• Calculated formula: C32 H39 N3 O4
• SMILES: n1[nH]c(cc1)c1cc[nH+]cc1.c1(c(c(c(c(c1C)C)C)C)C)C(=O)[O-].c1(c(c(c(c(c1C)C)C)C)C)C(=O)O
• 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: 8.8864 ± 0.0005 Å
• b: 11.9875 ± 0.0007 Å
• c: 13.7015 ± 0.0008 Å
• α: 99.38 ± 0.001°
• β: 93.191 ± 0.001°
• γ: 107.556 ± 0.001°
• Cell volume: 1364.42 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0788
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.124
• Weighted residual factors for all reflections included in the refinement: 0.1331
• Goodness-of-fit parameter for all reflections included in the refinement: 0.947
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No