Information card for entry 2232245

Structure parameters

• Common name: 4-(3-fluorophenyl)-1-(propan-2-ylidene)thiosemicarbazone
• Chemical name: <i>N</i>-(3-fluorophenyl)-2-(propan-2-ylidene)hydrazinecarbothioamide
• Formula: C10 H12 F N3 S
• Calculated formula: C10 H12 F N3 S
• SMILES: C(=S)(Nc1cc(ccc1)F)NN=C(C)C
• Title of publication: 4-(3-Fluorophenyl)-1-(propan-2-ylidene)thiosemicarbazone
• Authors of publication: Miroslaw, Barbara; Szulczyk, Daniel; Koziol, Anna E.; Struga, Marta
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 11
• Pages of publication: o3010
• a: 9.038 ± 0.002 Å
• b: 10.515 ± 0.002 Å
• c: 11.869 ± 0.002 Å
• α: 90°
• β: 99.77 ± 0.03°
• γ: 90°
• Cell volume: 1111.6 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1096
• Residual factor for significantly intense reflections: 0.0681
• Weighted residual factors for significantly intense reflections: 0.1843
• Weighted residual factors for all reflections included in the refinement: 0.2168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes