Information card for entry 4512034

Structure parameters

• Formula: C16 H24 N4 O8 S2
• Calculated formula: C16 H24 N4 O8 S2
• SMILES: c1(N)sc(C)c[nH+]1.C(=O)([O-])CCC(=O)[O-].C(C(=O)O)CC(=O)O.Cc1c[nH+]c(N)s1
• Title of publication: Combinatorial Library Approach to Realize 2-Aminothiazole-Based Two-Component Hydrogelator: A Structure‒Property Correlation
• Authors of publication: Yadav, Priyanka; Dutta, Pradip Kr.; Ballabh, Amar
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 11
• Pages of publication: 5966
• a: 20.921 ± 0.006 Å
• b: 9.511 ± 0.003 Å
• c: 10.886 ± 0.003 Å
• α: 90°
• β: 103.274 ± 0.004°
• γ: 90°
• Cell volume: 2108.2 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0607
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1581
• Weighted residual factors for all reflections included in the refinement: 0.1652
• Goodness-of-fit parameter for all reflections included in the refinement: 1.284
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No