Information card for entry 2204473

Structure parameters

• Chemical name: 4-(2-Methylprop-2-enyl)-1-[3-(trifluoromethyl)phenyl]thiosemicarbazide
• Formula: C12 H14 F3 N3 S
• Calculated formula: C12 H14 F3 N3 S
• Title of publication: 4-(2-Methylprop-2-enyl)-1-[3-(trifluoromethyl)phenyl]thiosemicarbazide
• Authors of publication: Chopra, Deepak; Choudhury, A. R; Nagarajan, K.; Guru Row, T. N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 11
• Pages of publication: o2017 - o2018
• a: 14.964 ± 0.002 Å
• b: 6.09 ± 0.0008 Å
• c: 15.754 ± 0.002 Å
• α: 90°
• β: 108.387 ± 0.002°
• γ: 90°
• Cell volume: 1362.4 ± 0.3 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1254
• Residual factor for significantly intense reflections: 0.0763
• Weighted residual factors for significantly intense reflections: 0.2227
• Weighted residual factors for all reflections included in the refinement: 0.249
• Goodness-of-fit parameter for all reflections included in the refinement: 0.906
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes