Information card for entry 2226620

Structure parameters

• Chemical name: 1-(4-Fluorophenyl)thiourea
• Formula: C7 H7 F N2 S
• Calculated formula: C7 H7 F N2 S
• SMILES: S=C(Nc1ccc(F)cc1)N
• Title of publication: 1-(4-Fluorophenyl)thiourea
• Authors of publication: Saeed, Aamer; Shaheen, Uzma; Flörke, Ulrich
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: o1558
• a: 9.1384 ± 0.0008 Å
• b: 8.4338 ± 0.0007 Å
• c: 10.5334 ± 0.0009 Å
• α: 90°
• β: 109.796 ± 0.002°
• γ: 90°
• Cell volume: 763.85 ± 0.11 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.039
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0945
• Weighted residual factors for all reflections included in the refinement: 0.0973
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes