Information card for entry 3500096

Structure parameters

• Common name: 3(nitrophenyl)boronic acid
• Formula: C6 H6 B N O4
• Calculated formula: C6 H6 B N O4
• SMILES: OB(O)c1cc(N(=O)=O)ccc1
• Title of publication: 3(nitrophenyl)boronic acid
• Authors of publication: Thierry Maris
• Journal of publication: Personal communication to COD
• Year of publication: 2020
• a: 8.1432 ± 0.0002 Å
• b: 7.6307 ± 0.0002 Å
• c: 12.1977 ± 0.0003 Å
• α: 90°
• β: 104.147 ± 0.001°
• γ: 90°
• Cell volume: 734.96 ± 0.03 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150.15 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: 0.0441
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.1043
• Weighted residual factors for all reflections included in the refinement: 0.1053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes