Information card for entry 4516926

Structure parameters

• Formula: C19 H22 N4 O6
• Calculated formula: C19 H22 N4 O6
• SMILES: O=C(N(C)C)C.O=C(Nc1ccc(N(=O)=O)cc1)Nc1ccc(C(=O)OC)cc1
• Title of publication: Conformation and Visual Distinction between Urea and Thiourea Derivatives by an Acetate Ion and a Hexafluorosilicate Cocrystal of the Urea Derivative in the Detection of Water in Dimethylsulfoxide.
• Authors of publication: Tarai, Arup; Baruah, Jubaraj B.
• Journal of publication: ACS omega
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 10
• Pages of publication: 6991 - 7001
• a: 8.8491 ± 0.0007 Å
• b: 10.9303 ± 0.0015 Å
• c: 10.9736 ± 0.001 Å
• α: 105.249 ± 0.01°
• β: 93.074 ± 0.007°
• γ: 103.966 ± 0.009°
• Cell volume: 985.96 ± 0.19 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1879
• Residual factor for significantly intense reflections: 0.0839
• Weighted residual factors for significantly intense reflections: 0.1332
• Weighted residual factors for all reflections included in the refinement: 0.173
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No