Information card for entry 4127570

Structure parameters

• Formula: C14 H12 O2
• Calculated formula: C14 H12 O2
• SMILES: O(c1ccccc1c1c(C=O)cccc1)C
• Title of publication: Interplay between n→π* Interactions and Dynamic Covalent Bonds: Quantification and Modulation by Solvent Effects.
• Authors of publication: Zheng, Hao; Ye, Hebo; Yu, Xiaoxia; You, Lei
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 22
• Pages of publication: 8825 - 8833
• a: 7.6256 ± 0.0004 Å
• b: 7.4766 ± 0.0003 Å
• c: 9.9777 ± 0.0005 Å
• α: 90°
• β: 108.663 ± 0.002°
• γ: 90°
• Cell volume: 538.95 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0294
• Residual factor for significantly intense reflections: 0.0269
• Weighted residual factors for significantly intense reflections: 0.0861
• Weighted residual factors for all reflections included in the refinement: 0.097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.294
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No