Information card for entry 2228287

Structure parameters

• Chemical name: 1-Benzoyl-3-[4-(3-benzoylthioureido)phenyl]thiourea
• Formula: C22 H18 N4 O2 S2
• Calculated formula: C22 H18 N4 O2 S2
• SMILES: S=C(Nc1ccc(cc1)NC(=S)NC(=O)c1ccccc1)NC(=O)c1ccccc1
• Title of publication: 1-Benzoyl-3-[4-(3-benzoylthioureido)phenyl]thiourea
• Authors of publication: Woei Hung, Wong; Kassim, Mohammad B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: o3182
• a: 11.513 ± 0.004 Å
• b: 4.5279 ± 0.0016 Å
• c: 20.209 ± 0.007 Å
• α: 90°
• β: 101.146 ± 0.007°
• γ: 90°
• Cell volume: 1033.6 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0917
• Residual factor for significantly intense reflections: 0.0625
• Weighted residual factors for significantly intense reflections: 0.158
• Weighted residual factors for all reflections included in the refinement: 0.171
• Goodness-of-fit parameter for all reflections included in the refinement: 1.143
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes