Information card for entry 3500090

Structure parameters

• Chemical name: (4-(ethoxycarbonyl)phenyl)boronic acid
• Formula: C9 H11 B O4
• Calculated formula: C9 H11 B O4
• Title of publication: (4-(ethoxycarbonyl)phenyl)boronic acid
• Authors of publication: Thierry Maris
• Journal of publication: Personal communication to COD
• Year of publication: 2020
• a: 8.3595 ± 0.0002 Å
• b: 21.821 ± 0.0006 Å
• c: 10.8558 ± 0.0003 Å
• α: 90°
• β: 92.71 ± 0.002°
• γ: 90°
• Cell volume: 1978.02 ± 0.09 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• 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: 0.0639
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1277
• Weighted residual factors for all reflections included in the refinement: 0.1383
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes