Information card for entry 7208600

Structure parameters

• Common name: N-phenyl-N'-(thiomorpholino)thiourea
• Chemical name: N-phenyl-N'-(thiomorpholino)thiourea
• Formula: C11 H14 N2 S2
• Calculated formula: C11 H14 N2 S2
• SMILES: S1CCN(CC1)C(=S)Nc1ccccc1
• 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: 11.5813 ± 0.0003 Å
• b: 9.3856 ± 0.0003 Å
• c: 10.8926 ± 0.0004 Å
• α: 90°
• β: 101.21 ± 0.03°
• γ: 90°
• Cell volume: 1161.41 ± 0.14 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• 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: 0.0773
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.0987
• Weighted residual factors for all reflections included in the refinement: 0.1109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No