Information card for entry 2227776

Structure parameters

• Chemical name: 3-Benzoyl-1,1-dibenzylthiourea
• Formula: C22 H20 N2 O S
• Calculated formula: C22 H20 N2 O S
• SMILES: S=C(N(Cc1ccccc1)Cc1ccccc1)NC(=O)c1ccccc1
• Title of publication: 3-Benzoyl-1,1-dibenzylthiourea
• Authors of publication: Gunasekaran, N.; Karvembu, R.; Ng, Seik Weng; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 10
• Pages of publication: o2572 - o2573
• a: 7.7338 ± 0.0005 Å
• b: 24.3478 ± 0.0016 Å
• c: 9.8593 ± 0.0006 Å
• α: 90°
• β: 90.074 ± 0.001°
• γ: 90°
• Cell volume: 1856.5 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0627
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.1542
• Weighted residual factors for all reflections included in the refinement: 0.1572
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes