Information card for entry 2232797

Structure parameters

• Chemical name: (<i>Z</i>)-1-[2-(Trifluoromethyl)benzylidene]thiosemicarbazide
• Formula: C9 H8 F3 N3 S
• Calculated formula: C9 H8 F3 N3 S
• SMILES: NC(=S)N/N=C/c1ccccc1C(F)(F)F
• Title of publication: (<i>Z</i>)-1-[2-(Trifluoromethyl)benzylidene]thiosemicarbazide
• Authors of publication: Chen, Xin; Jing, Zuo-Liang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: o3369
• a: 8.628 ± 0.002 Å
• b: 6.9795 ± 0.0017 Å
• c: 18.222 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1097.3 ± 0.4 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0558
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0982
• Weighted residual factors for all reflections included in the refinement: 0.113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes