Information card for entry 4512032

Structure parameters

• Formula: C18 H30 N4 O4 S2
• Calculated formula: C18 H30 N4 O4 S2
• SMILES: c1(nc(cs1)C)N.C(=O)(CCCCCCCCC(=O)O)O.c1(nc(cs1)C)N
• 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: 8.702 ± 0.006 Å
• b: 7.721 ± 0.005 Å
• c: 17.891 ± 0.013 Å
• α: 90°
• β: 95.326 ± 0.014°
• γ: 90°
• Cell volume: 1196.9 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0687
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1167
• Weighted residual factors for all reflections included in the refinement: 0.1385
• Goodness-of-fit parameter for all reflections included in the refinement: 0.902
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No