Information card for entry 2224909

Structure parameters

• Chemical name: 1,1'-Diphenyl-3,3'-(<i>p</i>-phenylenedicarbonyl)dithiourea
• Formula: C22 H18 N4 O2 S2
• Calculated formula: C22 H18 N4 O2 S2
• SMILES: O=C(c1ccc(cc1)C(=O)NC(=S)Nc1ccccc1)NC(=S)Nc1ccccc1
• Title of publication: 1,1'-Diphenyl-3,3'-(<i>p</i>-phenylenedicarbonyl)dithiourea
• Authors of publication: Hung, Wong W.; Hassan, Ibrahim N.; Yamin, Bohari M.; Kassim, Mohammad B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 2
• Pages of publication: o314
• a: 5.769 ± 0.002 Å
• b: 7.919 ± 0.003 Å
• c: 11.534 ± 0.004 Å
• α: 75.961 ± 0.01°
• β: 87 ± 0.008°
• γ: 89.861 ± 0.008°
• Cell volume: 510.5 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0648
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1079
• Weighted residual factors for all reflections included in the refinement: 0.1131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.132
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes