Information card for entry 2227178

Structure parameters

• Chemical name: 1-(2-Oxoindolin-3-ylidene)-4-[2-(trifluoromethoxy)phenyl]thiosemicarbazide
• Formula: C16 H11 F3 N4 O2 S
• Calculated formula: C16 H11 F3 N4 O2 S
• SMILES: S=C(Nc1ccccc1OC(F)(F)F)N/N=C1\C(=O)Nc2c1cccc2
• Title of publication: 1-(2-Oxoindolin-3-ylidene)-4-[2-(trifluoromethoxy)phenyl]thiosemicarbazide
• Authors of publication: Ramzan, Muhammad; Pervez, Humayun; Tahir, M. Nawaz; Yaqub, Muhammad; Iqbal, Mohammad S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 9
• Pages of publication: o2447
• a: 13.4746 ± 0.0008 Å
• b: 13.4746 ± 0.0008 Å
• c: 18.1073 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3287.6 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 86
• Hermann-Mauguin space group symbol: P 42/n :2
• Hall space group symbol: -P 4bc
• Residual factor for all reflections: 0.1223
• Residual factor for significantly intense reflections: 0.069
• Weighted residual factors for significantly intense reflections: 0.1672
• Weighted residual factors for all reflections included in the refinement: 0.2019
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes