Information card for entry 4512036

Structure parameters

• Formula: C18 H30 N4 O4 S2
• Calculated formula: C18 H30 N4 O4 S2
• SMILES: s1c(N)[nH+]cc1C.s1c(c[nH+]c1N)C.O=C([O-])CCCCCCCCC(=O)[O-]
• 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: 11.3596 ± 0.0003 Å
• b: 14.6265 ± 0.0007 Å
• c: 13.1548 ± 0.0004 Å
• α: 90°
• β: 91.993 ± 0.003°
• γ: 90°
• Cell volume: 2184.36 ± 0.14 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0838
• Residual factor for significantly intense reflections: 0.0722
• Weighted residual factors for significantly intense reflections: 0.2265
• Weighted residual factors for all reflections included in the refinement: 0.2412
• Goodness-of-fit parameter for all reflections included in the refinement: 1.622
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No