Information card for entry 4002690

Structure parameters

• Formula: C25 H28 N2 O2 S2
• Calculated formula: C25 H28 N2 O2 S2
• SMILES: s1c2nc(sc2nc1c1c(O)ccc(c1)C(C)(C)C)c1c(OC)ccc(c1)C(C)(C)C
• 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: 9.8522 ± 0.0002 Å
• b: 10.8009 ± 0.0002 Å
• c: 11.8811 ± 0.0003 Å
• α: 116.941 ± 0.0008°
• β: 95.0276 ± 0.0008°
• γ: 91.8151 ± 0.0008°
• Cell volume: 1119.12 ± 0.04 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0484
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.1065
• Weighted residual factors for all reflections included in the refinement: 0.1112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No