Information card for entry 4518963

Structure parameters

• Formula: C7 H5 N O2
• Calculated formula: C7 H5 N O2
• Title of publication: Enzyme-Inspired Lysine-Modified Carbon Quantum Dots Performing Carbonylation Using Urea and a Cascade Reaction for Synthesizing 2-Benzoxazolinone
• Authors of publication: Hasani, Morteza; Kalhor, Hamid R.
• Journal of publication: ACS Catalysis
• Year of publication: 2021
• Pages of publication: 10778 - 10788
• a: 4.4456 ± 0.0013 Å
• b: 6.653 ± 0.004 Å
• c: 21.01 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 621.4 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0428
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.1002
• Weighted residual factors for all reflections included in the refinement: 0.1012
• Goodness-of-fit parameter for all reflections included in the refinement: 1.181
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No