Information card for entry 1557662

Structure parameters

• Formula: C9 H12 B N O3
• Calculated formula: C9 H12 B N O3
• SMILES: OB(O)c1ccc(cc1)C(=O)N(C)C
• 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: 11.5309 ± 0.0004 Å
• b: 7.674 ± 0.0003 Å
• c: 21.8978 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1937.7 ± 0.16 ų
• Cell temperature: 100.2 ± 1 K
• Ambient diffraction temperature: 100.2 ± 1 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0883
• Residual factor for significantly intense reflections: 0.076
• Weighted residual factors for significantly intense reflections: 0.2048
• Weighted residual factors for all reflections included in the refinement: 0.2302
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0643
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No