Information card for entry 2212715

Structure parameters

• Chemical name: 1-[3-(Trifluoromethyl)phenyl]-3-pivaloylthiourea
• Formula: C13 H15 F3 N2 O S
• Calculated formula: C13 H15 F2.997 N2 O S
• SMILES: S=C(NC(=O)C(C)(C)C)Nc1cccc(c1)C(F)(F)F
• Title of publication: 1-[3-(Trifluoromethyl)phenyl]-3-pivaloylthiourea
• Authors of publication: Shoukat, Noreen; Khawar Rauf, M.; Ebihara, Masahiro; Badshah, Amin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 3
• Pages of publication: o1478 - o1479
• a: 30.27 ± 0.03 Å
• b: 6.171 ± 0.004 Å
• c: 18.776 ± 0.015 Å
• α: 90°
• β: 124.685 ± 0.009°
• γ: 90°
• Cell volume: 2884 ± 4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.074
• Residual factor for significantly intense reflections: 0.07
• Weighted residual factors for significantly intense reflections: 0.148
• Weighted residual factors for all reflections included in the refinement: 0.151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.15
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes