Information card for entry 2239569

Structure parameters

• Common name: 4-Chloro-2-benzoylaniline thiosemicarbazone
• Chemical name: 2-Benzoyl-4-chloroaniline thiosemicarbazone
• Formula: C14 H13 Cl N4 S
• Calculated formula: C14 H13 Cl N4 S
• SMILES: NC(=S)N/N=C(\c1cc(Cl)ccc1N)c1ccccc1
• Title of publication: 2-Benzoyl-4-chloroaniline thiosemicarbazone
• Authors of publication: Bandeira, Katlen C. T.; Bresolin, Leandro; Lehmann, Ueslei Z.; Zambiazi, Priscilla J.; de Oliveira, Adriano Bof
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 6
• Pages of publication: o680
• a: 22.46 ± 0.05 Å
• b: 6.773 ± 0.014 Å
• c: 19.28 ± 0.04 Å
• α: 90°
• β: 102.22 ± 0.06°
• γ: 90°
• Cell volume: 2866 ± 11 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0552
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1087
• Weighted residual factors for all reflections included in the refinement: 0.1154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes