Information card for entry 2015015

Structure parameters

• Chemical name: 3-(4-fluorophenyl)-N-methyl-5-(4-methylphenyl)-2-pyrazoline-1-thiocarboxamide
• Formula: C18 H18 F N3 S
• Calculated formula: C18 H18 F N3 S
• SMILES: Cc1ccc(cc1)C1CC(c2ccc(cc2)F)=NN1C(=S)NC
• Title of publication: Two <i>N</i>-substituted 3,5-diphenyl-2-pyrazoline-1-thiocarboxamides
• Authors of publication: Yavuz Köysal; Şamil Işık; Gülay Şahin; Erhan Palaska
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 9
• Pages of publication: o542 - o544
• a: 9.4191 ± 0.0017 Å
• b: 12.2032 ± 0.0011 Å
• c: 14.673 ± 0.002 Å
• α: 90°
• β: 103.063 ± 0.014°
• γ: 90°
• Cell volume: 1642.9 ± 0.4 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: 0.0562
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.1222
• Weighted residual factors for all reflections included in the refinement: 0.1397
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes