Information card for entry 2220029

Structure parameters

• Chemical name: 3-phenyl-1<i>H</i>-pyrazole
• Formula: C29 H34 N2 S2
• Calculated formula: C29 H34 N2 S2
• SMILES: S(/C=C(n1nc(c(SC2CCCCC2)c1)c1ccccc1)\c1ccccc1)C1CCCCC1
• Title of publication: 4-(Cyclohexylsulfanyl)-1-[(<i>E</i>)-2-(cyclohexylsulfanyl)-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: o2132 - o2133
• a: 6.3859 ± 0.0005 Å
• b: 19.1596 ± 0.0017 Å
• c: 21.337 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2610.6 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0948
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1192
• Weighted residual factors for all reflections included in the refinement: 0.1489
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes