Information card for entry 2218168

Structure parameters

• Chemical name: 2,6-Bis(3-phenyl-1H-pyrazol-5-yl)pyridine monohydrate
• Formula: C23 H19 N5 O
• Calculated formula: C23 H19 N5 O
• SMILES: n1c(cccc1c1[nH]nc(c1)c1ccccc1)c1[nH]nc(c1)c1ccccc1.O
• Title of publication: 2,6-Bis(3-phenyl-1<i>H</i>-pyrazol-5-yl)pyridine monohydrate
• Authors of publication: Dong, Jian-Yu; You, Tian-Pa
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 5
• Pages of publication: o820
• a: 8.0581 ± 0.0017 Å
• b: 19.975 ± 0.002 Å
• c: 12.451 ± 0.002 Å
• α: 90°
• β: 98.273 ± 0.003°
• γ: 90°
• Cell volume: 1983.3 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1317
• Residual factor for significantly intense reflections: 0.0632
• Weighted residual factors for significantly intense reflections: 0.1338
• Weighted residual factors for all reflections included in the refinement: 0.1588
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes