Information card for entry 1557664

Structure parameters

• Formula: C7 H7 B O3
• Calculated formula: C7 H7 B O3
• SMILES: OB(O)c1ccc(C=O)cc1
• Title of publication: The Effect of Electron Donation and Intermolecular Interactions on Ultralong Phosphorescence Lifetime of 4-Carnoyl Phenylboronic Acids.
• Authors of publication: Chen, Xue; Liu, Zheng-Fei; Jin, Wei Jun
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2020
• a: 7.1663 ± 0.0005 Å
• b: 9.8589 ± 0.0005 Å
• c: 9.865 ± 0.0006 Å
• α: 90°
• β: 100.286 ± 0.007°
• γ: 90°
• Cell volume: 685.78 ± 0.07 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: I 1 a 1
• Hall space group symbol: I -2ya
• Residual factor for all reflections: 0.0605
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.1491
• Weighted residual factors for all reflections included in the refinement: 0.1554
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No