Information card for entry 2219781

Structure parameters

• Chemical name: 4-(4-Chlorophenylsulfanyl)-1-[(<i>E</i>)-2-(4-chlorophenylsulfanyl)-1-phenylethenyl]-3-phenyl-1<i>H</i>-pyrazole
• Formula: C29 H20 Cl2 N2 S2
• Calculated formula: C29 H20 Cl2 N2 S2
• SMILES: Clc1ccc(S/C=C(n2nc(c(Sc3ccc(Cl)cc3)c2)c2ccccc2)\c2ccccc2)cc1
• Title of publication: 4-(4-Chlorophenylsulfanyl)-1-[(<i>E</i>)-2-(4-chlorophenylsulfanyl)-1-phenylethenyl]-3-phenyl-1<i>H</i>-pyrazole
• Authors of publication: Ramesh, P.; Subbiahpandi, A.; 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: o2054 - o2055
• a: 12.3808 ± 0.0004 Å
• b: 21.4667 ± 0.0007 Å
• c: 10.4281 ± 0.0004 Å
• α: 90°
• β: 108.181 ± 0.002°
• γ: 90°
• Cell volume: 2633.16 ± 0.16 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: 0.0857
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1184
• Weighted residual factors for all reflections included in the refinement: 0.1423
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes