Information card for entry 4504245

Structure parameters

• Formula: C17 H22 N4 O3
• Calculated formula: C17 H22 N4 O3
• SMILES: c1(c(cccc1)O)C(=O)O.[nH]1nc(cc1C)C.[nH]1nc(cc1C)C
• Title of publication: Cocrystals of 3,5-Dimethyl-1H-pyrazole and Salicylic Acid: Controlled Formation of Trimers via O−H···N Hydrogen Bonds†
• Authors of publication: López, Concepción; Claramunt, Rosa M.; García, María Ángeles; Pinilla, Elena; Torres, M. Rosario; Alkorta, Ibon; Elguero, José
• Journal of publication: Crystal Growth & Design
• Year of publication: 2007
• Journal volume: 7
• Journal issue: 6
• Pages of publication: 1176
• a: 7.751 ± 0.008 Å
• b: 10.954 ± 0.011 Å
• c: 20.77 ± 0.02 Å
• α: 90°
• β: 92.3 ± 0.02°
• γ: 90°
• Cell volume: 1762 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1451
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.1436
• Weighted residual factors for all reflections included in the refinement: 0.1819
• Goodness-of-fit parameter for all reflections included in the refinement: 0.883
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No