Information card for entry 2218403

Structure parameters

• Chemical name: 3,3'-Bis(4-nitrophenyl)-1,1'-(p-phenylene)dithiourea dimethyl sulfoxide disolvate
• Formula: C26 H28 N6 O8 S4
• Calculated formula: C26 H28 N6 O8 S4
• SMILES: C(=S)(NC(=O)c1ccc(cc1)N(=O)=O)Nc1ccc(cc1)NC(=S)NC(=O)c1ccc(N(=O)=O)cc1.O=S(C)C.O=S(C)C
• Title of publication: 3,3'-Bis(4-nitrophenyl)-1,1'-(<i>p</i>-phenylene)dithiourea dimethyl sulfoxide disolvate
• Authors of publication: Dong, Wen-Kui; Yan, Hai-Bo; Chai, Lan-Qin; Lv, Zhong-Wu; Zhao, Chun-Yu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 6
• Pages of publication: o1097
• a: 11.6949 ± 0.0018 Å
• b: 6.6916 ± 0.0011 Å
• c: 20.449 ± 0.002 Å
• α: 90°
• β: 106.353 ± 0.002°
• γ: 90°
• Cell volume: 1535.6 ± 0.4 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: 0.112
• Residual factor for significantly intense reflections: 0.0688
• Weighted residual factors for significantly intense reflections: 0.1706
• Weighted residual factors for all reflections included in the refinement: 0.1993
• Goodness-of-fit parameter for all reflections included in the refinement: 0.965
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes