Information card for entry 2231315

Structure parameters

• Chemical name: 3-Ethyl-4-methyl-1<i>H</i>-pyrazol-2-ium-5-olate
• Formula: C6 H10 N2 O
• Calculated formula: C6 H10 N2 O
• SMILES: N1NC(CC)=C(C)C1=O
• Title of publication: 3-Ethyl-4-methyl-1<i>H</i>-pyrazol-2-ium-5-olate
• Authors of publication: Rathore, R. S.; Narasimhamurthy, T.; Ragavan, R. Venkat; Vijayakumar, V.; Sarveswari, S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: o2129
• a: 9.1299 ± 0.0015 Å
• b: 7.16 ± 0.0011 Å
• c: 11.374 ± 0.002 Å
• α: 90°
• β: 113.232 ± 0.009°
• γ: 90°
• Cell volume: 683.2 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0726
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.121
• Weighted residual factors for all reflections included in the refinement: 0.1358
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes