Information card for entry 4516928

Structure parameters

• Formula: C17 H19 N3 O5 S2
• Calculated formula: C17 H19 N3 O5 S2
• SMILES: S=C(Nc1ccc(N(=O)=O)cc1)Nc1ccc(cc1)C(=O)OC.S(=O)(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: 8.9102 ± 0.0006 Å
• b: 9.9426 ± 0.0007 Å
• c: 11.7194 ± 0.0008 Å
• α: 91.392 ± 0.004°
• β: 104.2 ± 0.004°
• γ: 106.984 ± 0.004°
• Cell volume: 957.44 ± 0.12 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0941
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1255
• Weighted residual factors for all reflections included in the refinement: 0.1478
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No