Information card for entry 2224837

Structure parameters

• Chemical name: 3,3'-Dibutanoyl-1,1'-(<i>o</i>-phenylene)dithiourea
• Formula: C16 H22 N4 O2 S2
• Calculated formula: C16 H22 N4 O2 S2
• SMILES: S=C(Nc1c(cccc1)NC(=S)NC(=O)CCC)NC(=O)CCC
• Title of publication: 3,3'-Dibutanoyl-1,1'-(<i>o</i>-phenylene)dithiourea
• Authors of publication: Saeed, Aamer; Abbas, Naeem; Rafique, Hummera; Bolte, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 2
• Pages of publication: o441
• a: 8.8099 ± 0.0005 Å
• b: 16.4925 ± 0.0007 Å
• c: 12.3923 ± 0.0008 Å
• α: 90°
• β: 91.949 ± 0.005°
• γ: 90°
• Cell volume: 1799.53 ± 0.17 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0446
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0911
• Weighted residual factors for all reflections included in the refinement: 0.095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes