Information card for entry 2020759

Structure parameters

• Chemical name: Ammonium bis[(<i>R</i>)-mandelato]borate
• Formula: C16 H16 B N O6
• Calculated formula: C16 H16 B N O6
• SMILES: [NH4+].[B]12(OC(=O)[C@H](O1)c1ccccc1)OC(=O)[C@H](O2)c1ccccc1
• 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: 7.49015 ± 0.00016 Å
• b: 8.24219 ± 0.00013 Å
• c: 13.275 ± 0.0003 Å
• α: 90°
• β: 92.8753 ± 0.0019°
• γ: 90°
• Cell volume: 818.5 ± 0.03 ų
• Cell temperature: 173 ± 0.1 K
• Ambient diffraction temperature: 173 ± 0.1 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: 0.0277
• Residual factor for significantly intense reflections: 0.0262
• Weighted residual factors for significantly intense reflections: 0.0644
• Weighted residual factors for all reflections included in the refinement: 0.0654
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes