Information card for entry 4128273

Structure parameters

• Chemical name: 7-Hydroxyindan-1-one
• Formula: C9 H8 O2
• Calculated formula: C9 H8 O2
• SMILES: O=C1CCc2cccc(O)c12
• 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: 7.3457 ± 0.0003 Å
• b: 13.3767 ± 0.0005 Å
• c: 7.3693 ± 0.0003 Å
• α: 90°
• β: 108.584 ± 0.002°
• γ: 90°
• Cell volume: 686.36 ± 0.05 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 3
• 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: 0.0373
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.0893
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No