Information card for entry 2220977

Structure parameters

• Chemical name: 3,3'-Dibenzoyl-1,1'-(3,6-dioxaoctane-1,8-diyl)dithiourea
• Formula: C22 H26 N4 O4 S2
• Calculated formula: C22 H26 N4 O4 S2
• SMILES: S=C(NC(=O)c1ccccc1)NCCOCCOCCNC(=S)NC(=O)c1ccccc1
• Title of publication: 3,3'-Dibenzoyl-1,1'-(3,6-dioxaoctane-1,8-diyl)dithiourea
• Authors of publication: Sow, Mouhamadou Moustapha; Diouf, Ousmane; Barry, Aliou Hamady; Gaye, Mohamed; Sall, Abdou Salam
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 3
• Pages of publication: o569
• a: 7.9718 ± 0.0002 Å
• b: 9.2177 ± 0.0003 Å
• c: 16.4106 ± 0.0005 Å
• α: 81.018 ± 0.002°
• β: 83.364 ± 0.002°
• γ: 80.45 ± 0.002°
• Cell volume: 1169.6 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0832
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1089
• Weighted residual factors for all reflections included in the refinement: 0.1284
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes