Information card for entry 2218758

Structure parameters

• Chemical name: 2-[5-(4-Hydroxyphenyl)-1-phenyl-1<i>H</i>-pyrazol-3-yl]phenol
• Formula: C21 H16 N2 O2
• Calculated formula: C21 H16 N2 O2
• SMILES: Oc1ccc(c2n(nc(c2)c2ccccc2O)c2ccccc2)cc1
• Title of publication: 2-[5-(4-Hydroxyphenyl)-1-phenyl-1<i>H</i>-pyrazol-3-yl]phenol
• Authors of publication: Badshah, Amir; Hasan, Aurangzeb; Barbarín, Cecilia R.; Zia, Mehwash
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 7
• Pages of publication: o1264
• a: 10.793 ± 0.003 Å
• b: 12.948 ± 0.003 Å
• c: 11.705 ± 0.003 Å
• α: 90°
• β: 93.508 ± 0.014°
• γ: 90°
• Cell volume: 1632.7 ± 0.7 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0862
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1061
• Weighted residual factors for all reflections included in the refinement: 0.1284
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes