Information card for entry 2018059

Structure parameters

• Chemical name: sodium bis(6-carboxy-1-hydroxy-3-oxo-1,3-dihydro-2,1-benzoxaborol-1-yl)oxidanium
• Formula: C16 H15 B2 Na O13
• Calculated formula: C16 H15 B2 Na O13
• SMILES: [Na+].[OH]([B@@]1(c2cc(ccc2C(=O)O1)C(=O)O)O)[B@@]1(OC(=O)c2c1cc(cc2)C(=O)O)O.O.O
• Title of publication: A sodium salt of the dimer of boronoterephthalic acid anhydride
• Authors of publication: Simmons, Scott; Fratini, Albert; Benin, Vladimir
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 5
• Pages of publication: m123 - m125
• a: 6.7195 ± 0.0005 Å
• b: 7.1118 ± 0.0004 Å
• c: 19.2802 ± 0.0012 Å
• α: 80.061 ± 0.005°
• β: 81.798 ± 0.006°
• γ: 83.04 ± 0.006°
• Cell volume: 893.83 ± 0.1 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 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: 0.0597
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1035
• Weighted residual factors for all reflections included in the refinement: 0.1114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes