Information card for entry 7117978

Structure parameters

• Chemical name: 1,2-Diaminopropanium Boron(bis-mandelate)
• Formula: C36 H40 B2 N2 O13
• Calculated formula: C36 H40 B2 N2 O13
• 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: 12.7917 ± 0.0004 Å
• b: 8.7742 ± 0.0002 Å
• c: 16.8769 ± 0.0005 Å
• α: 90°
• β: 103.527 ± 0.003°
• γ: 90°
• Cell volume: 1841.67 ± 0.09 ų
• Cell temperature: 173 ± 0.14 K
• Ambient diffraction temperature: 173 ± 0.14 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: 0.0435
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1106
• Weighted residual factors for all reflections included in the refinement: 0.1119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No