Information card for entry 2233884

Structure parameters

• Common name: 3,3'-Dibenzoyl-1,1'-dibenzyl-1,1'-(ethane-1,2-diyl)dithiourea
• Chemical name: 3-benzoyl-1-benzyl-1-(2- {benzyl[(phenylformamido)methanethioyl]amino}ethyl)thiourea
• Formula: C32 H30 N4 O2 S2
• Calculated formula: C32 H30 N4 O2 S2
• SMILES: S=C(N(Cc1ccccc1)CCN(C(=S)NC(=O)c1ccccc1)Cc1ccccc1)NC(=O)c1ccccc1
• Title of publication: 3,3'-Dibenzoyl-1,1'-dibenzyl-1,1'-(ethane-1,2-diyl)dithiourea
• Authors of publication: Okuniewski, Andrzej; Chojnacki, Jaroslaw; Becker, Barbara
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 3
• Pages of publication: o619 - o620
• a: 4.7767 ± 0.0002 Å
• b: 25.1653 ± 0.0016 Å
• c: 11.9998 ± 0.0008 Å
• α: 90°
• β: 91.585 ± 0.005°
• γ: 90°
• Cell volume: 1441.91 ± 0.15 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.07
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.1117
• Weighted residual factors for all reflections included in the refinement: 0.1231
• 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: Yes
• Has Fobs: Yes