Information card for entry 7208601

Structure parameters

• Common name: N,N'-bis(4-fluorophenyl)thiourea
• Chemical name: N,N'-bis(4-fluorophenyl)thiourea
• Formula: C13 H10 F2 N2 S
• Calculated formula: C13 H10 F2 N2 S
• SMILES: c1cc(F)ccc1NC(=S)Nc1ccc(cc1)F
• Title of publication: A model for a solvent-free synthetic organic research laboratory: click-mechanosynthesis and structural characterization of thioureas without bulk solvents
• Authors of publication: Štrukil, Vjekoslav; Igrc, Marina D.; Fábián, László; Eckert-Maksić, Mirjana; Childs, Scott L.; Reid, David G.; Duer, Melinda J.; Halasz, Ivan; Mottillo, Cristina; Friščić, Tomislav
• Journal of publication: Green Chemistry
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 9
• Pages of publication: 2462
• a: 8.3457 ± 0.0001 Å
• b: 26.4224 ± 0.0002 Å
• c: 5.3071 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1170.29 ± 0.13 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0559
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0856
• Weighted residual factors for all reflections included in the refinement: 0.0924
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No