Information card for entry 2239232

Structure parameters

• Chemical name: 2,6-Dihydroxy-4-oxo-2-(pyridin-1-ium-3-yl)-4<i>H</i>-1,3,2-benzodioxaborinin-2-ide 0.67-hydrate
• Formula: C12 H11.33 B N O5.67
• Calculated formula: C12 H11.3333 B N O5.66667
• SMILES: [B]1(Oc2c(cc(O)cc2)C(=O)O1)(O)c1c[nH+]ccc1.O
• Title of publication: 2,6-Dihydroxy-4-oxo-2-(pyridin-1-ium-3-yl)-4<i>H</i>-1,3,2-benzodioxaborinin-2-ide 0.67-hydrate
• Authors of publication: Garcia-Grajeda, Blanca A.; Höpfl, Herbert; Guerrero-Alvarez, Jorge A.; Campos-Gaxiola, José J.; Cruz-Enríquez, Adriana
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 4
• Pages of publication: o388 - o389
• a: 10.35 ± 0.002 Å
• b: 13.916 ± 0.003 Å
• c: 14.34 ± 0.003 Å
• α: 65.785 ± 0.004°
• β: 73.421 ± 0.004°
• γ: 87.213 ± 0.005°
• Cell volume: 1799.8 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1153
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.0855
• Weighted residual factors for all reflections included in the refinement: 0.092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes