Information card for entry 2225995

Structure parameters

• Chemical name: 3-(Dihydroxyboryl)anilinium hemisulfate
• Formula: C12 H18 B2 N2 O8 S
• Calculated formula: C12 H18 B2 N2 O8 S
• SMILES: B(O)(O)c1cc([NH3+])ccc1.B(O)(O)c1cc([NH3+])ccc1.S(=O)(=O)([O-])[O-]
• Title of publication: Bis[3-(dihydroxyboryl)anilinium] sulfate
• Authors of publication: Vega, Araceli; Luna, Rolando; Tlahuext, Hugo; Höpfl, Herbert
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 5
• Pages of publication: o1035 - o1036
• a: 5.3589 ± 0.0009 Å
• b: 15.695 ± 0.003 Å
• c: 20.489 ± 0.003 Å
• α: 90°
• β: 101.423 ± 0.003°
• γ: 90°
• Cell volume: 1689.2 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.1131
• Residual factor for significantly intense reflections: 0.0777
• Weighted residual factors for significantly intense reflections: 0.133
• Weighted residual factors for all reflections included in the refinement: 0.1454
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes