Information card for entry 4516929

Structure parameters

• Formula: C62 H98 F6 N8 O10 Si
• Calculated formula: C62 H98 F6 N8 O10 Si
• SMILES: CCCC[N+](CCCC)(CCCC)CCCC.[Si](F)(F)(F)(F)([F-])[F-].c1(ccc(cc1)N(=O)=O)NC(=O)Nc1ccc(C(=O)OC)cc1.c1(ccc(cc1)C(=O)OC)NC(=O)Nc1ccc(cc1)N(=O)=O.[N+](CCCC)(CCCC)(CCCC)CCCC
• 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: 13.6859 ± 0.0006 Å
• b: 17.7916 ± 0.0007 Å
• c: 30.7988 ± 0.0014 Å
• α: 93.988 ± 0.004°
• β: 96.865 ± 0.004°
• γ: 109.357 ± 0.004°
• Cell volume: 6976.8 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1709
• Residual factor for significantly intense reflections: 0.0935
• Weighted residual factors for significantly intense reflections: 0.1533
• Weighted residual factors for all reflections included in the refinement: 0.1862
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No