Information card for entry 1543234

Structure parameters

• Chemical name: 3-(4-Chlorophenyl)-5-[4-(methylsulfanyl)phenyl]-1<i>H</i>-pyrazole
• Formula: C16 H13 Cl N2 S
• Calculated formula: C16 H13 Cl N2 S
• SMILES: c1(ccc(cc1)c1cc(c2ccc(cc2)Cl)n[nH]1)SC
• Title of publication: 3-(4-Chlorophenyl)-5-[4-(methylsulfanyl)phenyl]-1<i>H</i>-pyrazole
• Authors of publication: Suresh, Ganesan; Muniraj, Sarangapani
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 4
• Pages of publication: x160679
• a: 15.0422 ± 0.0012 Å
• b: 5.6323 ± 0.0005 Å
• c: 17.1019 ± 0.0015 Å
• α: 90°
• β: 102.48 ± 0.002°
• γ: 90°
• Cell volume: 1414.7 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0834
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.1152
• Weighted residual factors for all reflections included in the refinement: 0.13
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes