Information card for entry 2241310

Structure parameters

• Chemical name: 1-(2,4-Dinitrophenyl)-3,5-diphenyl-1<i>H</i>-pyrazole
• Formula: C21 H14 N4 O4
• Calculated formula: C21 H14 N4 O4
• SMILES: O=N(=O)c1c(n2nc(cc2c2ccccc2)c2ccccc2)ccc(N(=O)=O)c1
• Title of publication: Crystal structure of 1-(2,4-dinitrophenyl)-3,5-diphenyl-1<i>H</i>-pyrazole
• Authors of publication: Mohamed, Shaaban K.; Mague, Joel T.; Akkurt, Mehmet; Albayati, Mustafa R.; Mohamed, Alaa F.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 12
• Pages of publication: o931 - o932
• a: 7.217 ± 0.0005 Å
• b: 12.9467 ± 0.001 Å
• c: 19.3006 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1803.4 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0669
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.0888
• Weighted residual factors for all reflections included in the refinement: 0.0964
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes