Information card for entry 4002689

Structure parameters

• Formula: C26 H30 N2 O2 S2
• Calculated formula: C26 H30 N2 O2 S2
• SMILES: c12sc(c3cc(ccc3OC)C(C)(C)C)nc1sc(c1cc(ccc1OC)C(C)(C)C)n2
• Title of publication: Control of the Reversibility of Excited-State Intramolecular Proton Transfer (ESIPT) Reaction: Host-Polarity Tuning White Organic Light Emitting Diode on a New Thiazolo[5,4-d]thiazole ESIPT System
• Authors of publication: Zhang, Zhiyun; Chen, Yi-An; Hung, Wen-Yi; Tang, Wei-Feng; Hsu, Yen-Hao; Chen, Chi-Lin; Meng, Fan-Yi; Chou, Pi-Tai
• Journal of publication: Chemistry of Materials
• Year of publication: 2016
• Journal volume: 28
• Journal issue: 23
• Pages of publication: 8815
• a: 10.3481 ± 0.0004 Å
• b: 11.3487 ± 0.0004 Å
• c: 10.7207 ± 0.0003 Å
• α: 90°
• β: 111.199 ± 0.0012°
• γ: 90°
• Cell volume: 1173.82 ± 0.07 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0471
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0805
• Weighted residual factors for all reflections included in the refinement: 0.0858
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No