Information card for entry 2225578

Structure parameters

• Chemical name: <i>N</i>'-benzoyl-<i>N</i>,<i>N</i>-diethylthiourea
• Formula: C12 H16 N2 O S
• Calculated formula: C12 H16 N2 O S
• SMILES: S=C(N(CC)CC)NC(=O)c1ccccc1
• Title of publication: <i>N</i>'-Benzoyl-<i>N</i>,<i>N</i>-diethylthiourea: a monoclinic polymorph
• Authors of publication: Gomes, Ligia R.; Santos, Luís M. N. B. F.; Coutinho, João A. P.; Schröder, Bernd; Low, John Nicolson
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 4
• Pages of publication: o870
• a: 20.1727 ± 0.0007 Å
• b: 8.4717 ± 0.0003 Å
• c: 14.8345 ± 0.0006 Å
• α: 90°
• β: 106.553 ± 0.002°
• γ: 90°
• Cell volume: 2430.11 ± 0.16 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0514
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0875
• Weighted residual factors for all reflections included in the refinement: 0.0956
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes