Information card for entry 7117980

Structure parameters

• Chemical name: Sodium Bora(bis-mandelate) ethanolate
• Formula: C18 H18 B Na O7
• Calculated formula: C18 H18 B Na O7
• SMILES: [Na+].[B]12(OC(=O)[C@H](O1)c1ccccc1)OC(=O)[C@H](O2)c1ccccc1.OCC.OCC
• Title of publication: Bis(mandelato)borate: an effective, inexpensive spiroborate anion for chiral resolution
• Authors of publication: Lawrence W-Y. Wong; Jack W-H. Kan; Thanh-ha Nguyen; Herman H-Y. Sung; Dang Li; Alex S-F. Au-Yeung; Rajpal Sharma; Zhenyang Lin; Ian D. Williams
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 15760
• a: 9.2739 ± 0.00019 Å
• b: 13.4321 ± 0.0003 Å
• c: 14.8221 ± 0.0003 Å
• α: 87.1166 ± 0.0018°
• β: 88.9874 ± 0.0016°
• γ: 81.7319 ± 0.0019°
• Cell volume: 1824.75 ± 0.07 ų
• Cell temperature: 173 ± 0.1 K
• Ambient diffraction temperature: 173 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0281
• Residual factor for significantly intense reflections: 0.0262
• Weighted residual factors for significantly intense reflections: 0.0667
• Weighted residual factors for all reflections included in the refinement: 0.068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No