Information card for entry 4516925

Structure parameters

• Formula: C18 H20 N4 O6
• Calculated formula: C18 H20 N4 O6
• SMILES: c1c(ccc(C(=O)OC)c1)NC(=O)Nc1ccc(cc1)N(=O)=O.C(=O)N(C)C
• 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: 7.7434 ± 0.0003 Å
• b: 12.1722 ± 0.0005 Å
• c: 20.2617 ± 0.0007 Å
• α: 95.227 ± 0.003°
• β: 93.915 ± 0.002°
• γ: 98.882 ± 0.002°
• Cell volume: 1872.41 ± 0.12 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: 0.1107
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.0966
• Weighted residual factors for all reflections included in the refinement: 0.1357
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No