Information card for entry 2216439

Structure parameters

• Chemical name: 1-(2,4-Dichlorophenyl)-3-pivaloylthiourea
• Formula: C12 H14 Cl2 N2 O S
• Calculated formula: C12 H14 Cl2 N2 O S
• SMILES: Clc1c(NC(=S)NC(=O)C(C)(C)C)ccc(Cl)c1
• Title of publication: 1-(2,4-Dichlorophenyl)-3-pivaloylthiourea
• Authors of publication: Saeed, Aamer; Flörke, Ulrich
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4614 - o4614
• a: 5.7613 ± 0.0013 Å
• b: 10.672 ± 0.002 Å
• c: 11.687 ± 0.003 Å
• α: 89.971 ± 0.004°
• β: 87.442 ± 0.004°
• γ: 79.142 ± 0.004°
• Cell volume: 705 ± 0.3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.034
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.087
• Weighted residual factors for all reflections included in the refinement: 0.0891
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes