Information card for entry 2217932

Structure parameters

• Chemical name: 3,3'-Dibenzoyl-1,1'-(butane-1,4-diyl)dithiourea
• Formula: C20 H22 N4 O2 S2
• Calculated formula: C20 H22 N4 O2 S2
• SMILES: S=C(NC(=O)c1ccccc1)NCCCCNC(=S)NC(=O)c1ccccc1
• Title of publication: 3,3'-Dibenzoyl-1,1'-(butane-1,4-diyl)dithiourea
• Authors of publication: Ding, Yu-Jie; Chang, Xi-Bin; Yang, Xiao-Qing; Dong, Wen-Kui
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 4
• Pages of publication: o658
• a: 6.0405 ± 0.0011 Å
• b: 23.358 ± 0.002 Å
• c: 7.2877 ± 0.0013 Å
• α: 90°
• β: 104.018 ± 0.002°
• γ: 90°
• Cell volume: 997.6 ± 0.3 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: 0.1165
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.0894
• Weighted residual factors for all reflections included in the refinement: 0.1062
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes