Information card for entry 2227769

Structure parameters

• Chemical name: 4-{2-[5-(4-Chlorophenyl)-1-(4-fluorophenyl)-1<i>H</i>-pyrazol-3-yl]thiazol- 4-yl}benzonitrile
• Formula: C25 H14 Cl F N4 S
• Calculated formula: C25 H14 Cl F N4 S
• SMILES: N#Cc1ccc(cc1)c1csc(n1)c1cc(n(n1)c1ccc(cc1)F)c1ccc(cc1)Cl
• Title of publication: 4-{2-[5-(4-Chlorophenyl)-1-(4-fluorophenyl)-1<i>H</i>-pyrazol-3-yl]thiazol-4-yl}benzonitrile
• Authors of publication: Shahani, Tara; Fun, Hoong-Kun; Ragavan, R. Venkat; Vijayakumar, V.; Sarveswari, S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 9
• Pages of publication: o2286 - o2287
• a: 10.1412 ± 0.0009 Å
• b: 15.0496 ± 0.0014 Å
• c: 15.889 ± 0.0014 Å
• α: 105.518 ± 0.002°
• β: 107.869 ± 0.002°
• γ: 99.253 ± 0.002°
• Cell volume: 2144.5 ± 0.3 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0628
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.0958
• Weighted residual factors for all reflections included in the refinement: 0.107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes