Information card for entry 2312135

Structure parameters

• Common name: 3-(Dihydroxyboryl)anilinium bisulfate monohydrate
• Chemical name: 3-(Dihydroxyboryl)anilinium hydrogen sulfate monohydrate
• Formula: C6 H12 B N O7 S
• Calculated formula: C6 H12 B N O7 S
• SMILES: c1(cc(ccc1)[NH3+])B(O)O.[O-]S(=O)(=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: 14.1807 ± 0.0006 Å
• b: 7.4675 ± 0.0003 Å
• c: 20.0702 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2125.32 ± 0.15 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0536
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1343
• Weighted residual factors for all reflections included in the refinement: 0.1379
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No