Information card for entry 2239911

Structure parameters

• Common name: 1-Benzoyl-3-(4-fluorophenyl)thiourea
• Chemical name: 1-Benzoyl-3-(4-fluorophenyl)thiourea
• Formula: C14 H11 F N2 O S
• Calculated formula: C14 H11 F N2 O S
• SMILES: S=C(Nc1ccc(F)cc1)NC(=O)c1ccccc1
• Title of publication: Crystal Structure of 1-benzoyl-3-(4-fluorophenyl)thiourea
• Authors of publication: Jassas, Rabab Sharaf; Asiri, Abdullah M.; Arshad, Muhammad Nadeem; Zayed, Mohie E. M.; Mustafa, Ghulam
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 9
• Pages of publication: o1023 - o1024
• a: 9.6265 ± 0.0004 Å
• b: 11.1329 ± 0.0004 Å
• c: 13.8252 ± 0.0005 Å
• α: 110.646 ± 0.003°
• β: 100.708 ± 0.003°
• γ: 102.762 ± 0.003°
• Cell volume: 1294.58 ± 0.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0402
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0975
• Weighted residual factors for all reflections included in the refinement: 0.102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes