Information card for entry 2202359

Structure parameters

• Chemical name: 3-[4-(3,3-Diethylthioureidocarbonoyl)benzoyl]-1,1-diethylthiourea
• Formula: C18 H26 N4 O2 S2
• Calculated formula: C18 H26 N4 O2 S2
• SMILES: CCN(C(=S)NC(=O)c1ccc(cc1)C(=O)NC(=S)N(CC)CC)CC
• Title of publication: 3-[4-(3,3-Diethylthioureidocarbonoyl)benzoyl]-1,1-diethylthiourea
• Authors of publication: Ugur, Derya; Flörke, Ulrich; Külcü, Nevzat; Arslan, Hakan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 9
• Pages of publication: o1345 - o1346
• a: 6.798 ± 0.0007 Å
• b: 15.2735 ± 0.0016 Å
• c: 10.0275 ± 0.001 Å
• α: 90°
• β: 109.168 ± 0.001°
• γ: 90°
• Cell volume: 983.43 ± 0.17 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0343
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0881
• Weighted residual factors for all reflections included in the refinement: 0.0902
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes