Information card for entry 7234554

Structure parameters

• Formula: C19 H21 N3 O3 S2
• Calculated formula: C19 H21 N3 O3 S2
• SMILES: s1c(nc(OC)c1c1ccc(S(=O)(=O)N(CC)CC)cc1)c1ncccc1
• Title of publication: Tuning the polarity and surface activity of hydroxythiazoles - extending the applicability of highly fluorescent self-assembling chromophores to supra-molecular photonic structures
• Authors of publication: S. H. Habenicht; S. Schramm; S. Fischer; T. Sachse; F. Herrmann-Westendorf; A. Bellmann; B. Dietzek; M. Presselt; D. Weiss; R. Beckert; H. Gorls
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2016
• Journal volume: 4
• Pages of publication: 958 - 971
• a: 22.1463 ± 0.0003 Å
• b: 10.5116 ± 0.0001 Å
• c: 8.1653 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1900.83 ± 0.04 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0222
• Residual factor for significantly intense reflections: 0.0217
• Weighted residual factors for significantly intense reflections: 0.0588
• Weighted residual factors for all reflections included in the refinement: 0.0593
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No