Information card for entry 7117977

Structure parameters

• Chemical name: Tetrahydropalmatinium Boron(bis-mandelate)
• Formula: C37 H38 B N O10
• Calculated formula: C37 H38 B N O10
• SMILES: O(c1cc2CC[NH+]3Cc4c(OC)c(OC)ccc4C[C@H]3c2cc1OC)C.[B]12(OC(=O)[C@H](O1)c1ccccc1)OC(=O)[C@H](O2)c1ccccc1
• 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: 8.877 ± 0.0003 Å
• b: 13.3291 ± 0.0004 Å
• c: 14.6644 ± 0.0004 Å
• α: 90°
• β: 98.596 ± 0.003°
• γ: 90°
• Cell volume: 1715.64 ± 0.09 ų
• Cell temperature: 172.9 K
• Ambient diffraction temperature: 172.9 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: 0.0389
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0741
• Weighted residual factors for all reflections included in the refinement: 0.0768
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No