Information card for entry 4512031

Structure parameters

• Formula: C16 H26 N4 O4 S2
• Calculated formula: C16 H26 N4 O4 S2
• SMILES: c1(N)nc(cs1)C.C(=O)(O)CCCCCCC(=O)O.c1(N)nc(cs1)C
• 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: 5.28 ± 0.0002 Å
• b: 22.5958 ± 0.0011 Å
• c: 8.6882 ± 0.0004 Å
• α: 90°
• β: 97.883 ± 0.004°
• γ: 90°
• Cell volume: 1026.76 ± 0.08 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: 0.0634
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1828
• Weighted residual factors for all reflections included in the refinement: 0.2056
• Goodness-of-fit parameter for all reflections included in the refinement: 0.84
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No