Information card for entry 4512035

Structure parameters

• Formula: C14 H24 N2 O4 S
• Calculated formula: C14 H24 N2 O4 S
• SMILES: s1c(N)[nH+]cc1C.[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: 12.8 ± 0.017 Å
• b: 4.945 ± 0.007 Å
• c: 27.64 ± 0.04 Å
• α: 90°
• β: 94.73 ± 0.019°
• γ: 90°
• Cell volume: 1744 ± 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1997
• Residual factor for significantly intense reflections: 0.0756
• Weighted residual factors for significantly intense reflections: 0.1981
• Weighted residual factors for all reflections included in the refinement: 0.2812
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No