Information card for entry 2211938

Structure parameters

• Chemical name: N-(3-Chloro-4-fluorophenyl)thiourea
• Formula: C7 H6 Cl F N2 S
• Calculated formula: C7 H6 Cl F N2 S
• SMILES: Clc1cc(NC(=S)N)ccc1F
• Title of publication: <i>N</i>-(3-Chloro-4-fluorophenyl)thiourea
• Authors of publication: Mohd Mustaqim Rosli; Mari Sithambaram Karthikeyan; Hoong-Kun Fun; Ibrahim Abdul Razak; P. S. Patil
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 1
• Pages of publication: o67 - o68
• a: 5.4642 ± 0.0001 Å
• b: 8.3919 ± 0.0001 Å
• c: 9.6469 ± 0.0002 Å
• α: 105.228 ± 0.001°
• β: 94.455 ± 0.001°
• γ: 95.321 ± 0.001°
• Cell volume: 422.584 ± 0.013 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 297 ± 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: 0.0277
• Residual factor for significantly intense reflections: 0.0264
• Weighted residual factors for significantly intense reflections: 0.0719
• Weighted residual factors for all reflections included in the refinement: 0.0736
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes