Information card for entry 2226819

Structure parameters

• Common name: <i>N</i>-ethoxycarbonyl-<i>N'</i>-(3-phenyl-1<i>H</i>-1,2,4-triazol- 5-yl)thiourea
• Chemical name: ethyl <i>N</i>-[<i>N</i>-(3-phenyl-1<i>H</i>-1,2,4-triazol-5- yl)carbamothioyl]carbamate
• Formula: C12 H13 N5 O2 S
• Calculated formula: C12 H13 N5 O2 S
• Title of publication: A monoclinic polymorph of <i>N</i>-ethoxycarbonyl-<i>N</i>'-(3-phenyl-1<i>H</i>-1,2,4-triazol-5-yl)thiourea
• Authors of publication: Dolzhenko, Anton V.; Tan, Geok Kheng; Dolzhenko, Anna V.; Koh, Lip Lin; Chui, Wai Keung
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: o1990 - o1991
• a: 13.4743 ± 0.0006 Å
• b: 20.4817 ± 0.0009 Å
• c: 15.0266 ± 0.0007 Å
• α: 90°
• β: 104.04 ± 0.001°
• γ: 90°
• Cell volume: 4023.1 ± 0.3 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.1056
• Residual factor for significantly intense reflections: 0.0626
• Weighted residual factors for significantly intense reflections: 0.1439
• Weighted residual factors for all reflections included in the refinement: 0.1636
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes