Information card for entry 4128271

Structure parameters

• Formula: C19 H28 O S
• Calculated formula: C19 H28 O S
• SMILES: S=C1C(Cc2c(cc(c(O)c12)C(C)(C)C)C(C)(C)C)(C)C
• Title of publication: Sulfur-Based Intramolecular Hydrogen-Bond: Excited-State Hydrogen-Bond On/Off Switch with Dual Room-Temperature Phosphorescence.
• Authors of publication: Liu, Zong-Ying; Hu, Jiun-Wei; Huang, Chun-Hao; Huang, Teng-Hsing; Chen, Deng-Gao; Ho, Ssu-Yu; Chen, Kew-Yu; Li, Elise Y.; Chou, Pi-Tai
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 25
• Pages of publication: 9885 - 9894
• a: 9.7647 ± 0.0018 Å
• b: 10.1799 ± 0.0019 Å
• c: 18.091 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1798.3 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.109
• Residual factor for significantly intense reflections: 0.0916
• Weighted residual factors for significantly intense reflections: 0.2462
• Weighted residual factors for all reflections included in the refinement: 0.2727
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No