Information card for entry 2020758

Structure parameters

• Chemical name: Poly[[aqua-μ~3~-bis[(<i>R</i>)-mandelato]borato-lithium(I)] monohydrate]
• Formula: C16 H14 B Li O7
• Calculated formula: C16 H14 B Li O7
• SMILES: [B]12(OC(=O)[C@@H](c3ccccc3)O1)OC(=O)[C@@H](c1ccccc1)O2.[Li+].O
• Title of publication: Chiral bis(mandelato)borate salts for resolution <i>via</i> metathesis crystallization
• Authors of publication: Wong, Lawrence W.-Y.; Kan, Jack W.-H.; Sung, Herman H.-Y.; Williams, Ian D.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 8
• a: 6.5592 ± 0.0001 Å
• b: 9.1328 ± 0.0002 Å
• c: 13.7163 ± 0.0003 Å
• α: 90°
• β: 93.9 ± 0.002°
• γ: 90°
• Cell volume: 819.76 ± 0.03 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0311
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0812
• Weighted residual factors for all reflections included in the refinement: 0.0819
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes