Information card for entry 2312136

Structure parameters

• Chemical name: 3-(Dihydroxyboryl)anilinium methyl sulfate
• Formula: C7 H12 B N O6 S
• Calculated formula: C7 H12 B N O6 S
• SMILES: c1(cc(ccc1)[NH3+])B(O)O.COS(=O)(=O)[O-]
• Title of publication: Boron-π interactions in two 3-(dihydroxyboryl)anilinium salts analyzed by crystallographic studies and supported by the noncovalent interactions (NCI) index theoretical approach.
• Authors of publication: Rivera-Segura, Jacobo; Barba, Victor; Hernandez-Ahuactzi, Iran F; Tlahuext, Hugo
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2023
• Journal volume: 79
• Journal issue: 7
• Pages of publication: 269 - 276
• a: 10.97561 ± 0.00018 Å
• b: 7.22452 ± 0.00011 Å
• c: 13.5494 ± 0.0002 Å
• α: 90°
• β: 103.343 ± 0.0015°
• γ: 90°
• Cell volume: 1045.38 ± 0.03 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0306
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0783
• Weighted residual factors for all reflections included in the refinement: 0.0789
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes