Information card for entry 2219053

Structure parameters

• Chemical name: 3,3'-Bis(3,4,5-trimethoxybenzoyl)-1,1'-(o-phenylene)dithiourea ethanol solvate
• Formula: C30 H36 N4 O9 S2
• Calculated formula: C30 H36 N4 O9 S2
• SMILES: S=C(Nc1c(NC(=S)NC(=O)c2cc(OC)c(OC)c(OC)c2)cccc1)NC(=O)c1cc(OC)c(OC)c(OC)c1.OCC
• Title of publication: 3,3'-Bis(3,4,5-trimethoxybenzoyl)-1,1'-(<i>o</i>-phenylene)dithiourea ethanol solvate
• Authors of publication: Du, Hai-Tang; Du, Hai-Jun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: o1632 - o1633
• a: 7.7619 ± 0.0015 Å
• b: 14.473 ± 0.003 Å
• c: 15.81 ± 0.003 Å
• α: 67.113 ± 0.01°
• β: 73.069 ± 0.009°
• γ: 78.21 ± 0.012°
• Cell volume: 1556.9 ± 0.5 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0644
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1065
• Weighted residual factors for all reflections included in the refinement: 0.1153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes