Information card for entry 2213447

Structure parameters

• Chemical name: 4-(5-Methyl-1H-pyrazol-3-yl)pyridine monohydrate
• Formula: C9 H11 N3 O
• Calculated formula: C9 H11 N3 O
• SMILES: Cc1cc(c2ccncc2)n[nH]1.O
• Title of publication: 4-(5-Methyl-1<i>H</i>-pyrazol-3-yl)pyridine monohydrate
• Authors of publication: Xin-Hong Chang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o2447 - o2448
• a: 7.568 ± 0.002 Å
• b: 8.621 ± 0.003 Å
• c: 14.704 ± 0.004 Å
• α: 90°
• β: 95.652 ± 0.005°
• γ: 90°
• Cell volume: 954.7 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.085
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1205
• Weighted residual factors for all reflections included in the refinement: 0.1327
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes