Information card for entry 1543477

Structure parameters

• Chemical name: 1,1'-(Ethane-1,2-diyl)bis[3-(4-chlorobenzoyl)thiourea]
• Formula: C18 H16 Cl2 N4 O2 S2
• Calculated formula: C18 H16 Cl2 N4 O2 S2
• SMILES: Clc1ccc(cc1)C(=O)NC(=S)NCCNC(=S)NC(=O)c1ccc(Cl)cc1
• Title of publication: 1,1'-(Ethane-1,2-diyl)bis[3-(4-chlorobenzoyl)thiourea]
• Authors of publication: Abusaadiya, Salima M.; Yamin, Bohari M.; Ngatiman, Fadzlee; Hasbullah, Siti Aishah
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 6
• Pages of publication: x160927
• a: 6.0099 ± 0.0003 Å
• b: 8.7905 ± 0.0004 Å
• c: 9.2603 ± 0.0004 Å
• α: 91.03 ± 0.002°
• β: 91.835 ± 0.002°
• γ: 94.878 ± 0.002°
• Cell volume: 487.09 ± 0.04 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0476
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0859
• Weighted residual factors for all reflections included in the refinement: 0.0944
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes