Information card for entry 4504244

Structure parameters

• Formula: C19 H20 N2 O6
• Calculated formula: C19 H20 N2 O6
• SMILES: [nH]1nc(cc1C)C.c1(c(O)cccc1)C(=O)O.O=C(c1c(O)cccc1)O
• 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: 9.3753 ± 0.0011 Å
• b: 19.717 ± 0.003 Å
• c: 9.866 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1823.8 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1572
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.0679
• Weighted residual factors for all reflections included in the refinement: 0.0893
• Goodness-of-fit parameter for all reflections included in the refinement: 0.795
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No