Information card for entry 2228353

Structure parameters

• Chemical name: 1,3-Diphenyl-1<i>H</i>-pyrazole-4-carbaldehyde
• Formula: C16 H12 N2 O
• Calculated formula: C16 H12 N2 O
• SMILES: O=Cc1cn(nc1c1ccccc1)c1ccccc1
• Title of publication: 1,3-Diphenyl-1<i>H</i>-pyrazole-4-carbaldehyde
• Authors of publication: Ather, Abdul Qayyum; Tahir, M. Nawaz; Khan, Misbahul Ain; Mehmood, Karamat; Chaudhry, Faryal
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: o3170
• a: 10.1367 ± 0.0009 Å
• b: 15.5952 ± 0.0016 Å
• c: 16.755 ± 0.0015 Å
• α: 95.932 ± 0.006°
• β: 90.135 ± 0.005°
• γ: 107.991 ± 0.006°
• Cell volume: 2504.1 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1637
• Residual factor for significantly intense reflections: 0.0901
• Weighted residual factors for significantly intense reflections: 0.2228
• Weighted residual factors for all reflections included in the refinement: 0.2589
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes