Information card for entry 2223634

Structure parameters

• Chemical name: 3-(4-Chlorophenyl)-1-[(<i>E</i>)-1-(4-chlorophenyl)-2-(4-methylphenylsulfanyl)ethenyl]-4-(4-methylphenylsulfanyl)-1<i>H</i>-pyrazole
• Formula: C31 H24 Cl2 N2 S2
• Calculated formula: C31 H24 Cl2 N2 S2
• SMILES: S(/C=C(/n1nc(c(Sc2ccc(cc2)C)c1)c1ccc(Cl)cc1)c1ccc(Cl)cc1)c1ccc(cc1)C
• Title of publication: 3-(4-Chlorophenyl)-1-[(<i>E</i>)-1-(4-chlorophenyl)-2-(4-methylphenylsulfanyl)ethenyl]-4-(4-methylphenylsulfanyl)-1<i>H</i>-pyrazole
• Authors of publication: Ramesh, P.; Manikannan, Ramaiyan; Muthusubramanian, S.; Sundaresan, S. S.; Ponnuswamy, M. N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 11
• Pages of publication: o2881 - o2882
• a: 9.7515 ± 0.0002 Å
• b: 10.2097 ± 0.0003 Å
• c: 27.6705 ± 0.0006 Å
• α: 90°
• β: 96.402 ± 0.001°
• γ: 90°
• Cell volume: 2737.69 ± 0.11 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0985
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1333
• Weighted residual factors for all reflections included in the refinement: 0.1603
• 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