Information card for entry 2219780

Structure parameters

• Chemical name: 1-(2,4-Dinitrophenyl)-3-(4-methylphenyl)-4-phenylsulfanyl-1<i>H</i>-pyrazole
• Formula: C22 H16 N4 O4 S
• Calculated formula: C22 H16 N4 O4 S
• SMILES: S(c1c(nn(c1)c1c(cc(cc1)N(=O)=O)N(=O)=O)c1ccc(cc1)C)c1ccccc1
• Title of publication: 1-(2,4-Dinitrophenyl)-3-(4-methylphenyl)-4-phenylsulfanyl-1<i>H</i>-pyrazole
• Authors of publication: Ramesh, P.; Venkatesan, Ramaiyan; Manikannan, Ramaiyan; Muthusubramanian, S.; Ponnuswamy, M. N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 11
• Pages of publication: o2093
• a: 7.3802 ± 0.0003 Å
• b: 26.6996 ± 0.0011 Å
• c: 10.6691 ± 0.0004 Å
• α: 90°
• β: 106.733 ± 0.002°
• γ: 90°
• Cell volume: 2013.31 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0813
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1303
• Weighted residual factors for all reflections included in the refinement: 0.1542
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes