Information card for entry 4129586

Structure parameters

• Formula: C11 H8 O3
• Calculated formula: C11 H8 O3
• SMILES: O=Cc1c(O)c2c(O)cccc2cc1
• Title of publication: Optically Triggered Stepwise Double-Proton Transfer in an Intramolecular Proton Relay: A Case Study of 1,8-Dihydroxy-2-naphthaldehyde.
• Authors of publication: Peng, Chia-Yu; Shen, Jiun-Yi; Chen, Yi-Ting; Wu, Pei-Jhen; Hung, Wen-Yi; Hu, Wei-Ping; Chou, Pi-Tai
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 45
• Pages of publication: 14349 - 14357
• a: 8.4818 ± 0.001 Å
• b: 6.7611 ± 0.0008 Å
• c: 14.9995 ± 0.0017 Å
• α: 90°
• β: 105.173 ± 0.002°
• γ: 90°
• Cell volume: 830.18 ± 0.17 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0667
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1429
• Weighted residual factors for all reflections included in the refinement: 0.1575
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No