Information card for entry 2242893

Structure parameters

• Chemical name: 5-Methyl-4-(5-methyl-1<i>H</i>-pyrazol-3-yl)-2-phenyl-2,3-dihydro-1<i>H</i>-pyrazol-3-one 5-methyl-4-(5-methyl-1<i>H</i>-pyrazol-2-ium-3-yl)-3-oxo-2-phenyl-2,3-dihydro-1<i>H</i>-pyrazol-1-ide monohydrate
• Formula: C28 H30 N8 O3
• Calculated formula: C28 H30 N8 O3
• SMILES: O=C1N(NC(=C1c1n[nH]c(c1)C)C)c1ccccc1.O=C1N(N=C(/C1=C1/NNC(=C1)C)C)c1ccccc1.O
• Title of publication: Co-crystallization of a neutral molecule and its zwitterionic tautomer: structure and Hirshfeld surface analysis of 5-methyl-4-(5-methyl-1<i>H</i>-pyrazol-3-yl)-2-phenyl-2,3-dihydro-1<i>H</i>-pyrazol-3-one 5-methyl-4-(5-methyl-1<i>H</i>-pyrazol-2-ium-3-yl)-3-oxo-2-phenyl-2,3-dihydro-1<i>H</i>-pyrazol-1-ide monohydrate
• Authors of publication: Asiri, Abdullah M.; Alzahrani, Khalid A. H.; Faidallah, Hassan M.; Alamry, Khalid A.; Jotani, Mukesh M.; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 5
• Pages of publication: 565 - 570
• a: 11.7007 ± 0.0006 Å
• b: 7.0419 ± 0.0003 Å
• c: 31.2567 ± 0.0017 Å
• α: 90°
• β: 98.379 ± 0.005°
• γ: 90°
• Cell volume: 2547.9 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0731
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1213
• Weighted residual factors for all reflections included in the refinement: 0.1371
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes