Information card for entry 1557663

Structure parameters

• Formula: C8 H10 B N O3
• Calculated formula: C8 H10 B N O3
• SMILES: OB(O)c1ccc(C(=O)NC)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: 4.98445 ± 0.00016 Å
• b: 24.1243 ± 0.0007 Å
• c: 7.0635 ± 0.0002 Å
• α: 90°
• β: 98.767 ± 0.003°
• γ: 90°
• Cell volume: 839.44 ± 0.04 ų
• Cell temperature: 100 ± 0.3 K
• Ambient diffraction temperature: 100 ± 0.3 K
• Number of distinct elements: 5
• 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: 0.0407
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0917
• Weighted residual factors for all reflections included in the refinement: 0.0948
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0645
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No