Information card for entry 4128275

Structure parameters

• Formula: C10 H10 O2
• Calculated formula: C10 H10 O2
• SMILES: O=C1c2c(CC1)cccc2OC
• 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: 8.5386 ± 0.0007 Å
• b: 10.4949 ± 0.0009 Å
• c: 18.8536 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1689.5 ± 0.2 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0482
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.1044
• Weighted residual factors for all reflections included in the refinement: 0.1157
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No