Information card for entry 7208606

Structure parameters

• Formula: C14 H13 N3 O2 S
• Calculated formula: C14 H13 N3 O2 S
• 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: 14.50439 ± 0.00092 Å
• b: 13.62318 ± 0.00093 Å
• c: 7.14076 ± 0.00026 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1410.99 ± 0.14 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• RFsqd: 0.0174
• Goodness-of-fit parameter for all reflections: 0.732
• Method of determination: powder diffraction
• Diffraction radiation wavelength: 1.54059 Å
• Diffraction radiation type: CuKα_1
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No