Information card for entry 7117979

Structure parameters

• Chemical name: Tris-1,10-phenanthroline cobalt(III) Boron(bis-mandelate)
• Formula: C84 H60 B3 Co N6 O18
• Calculated formula: C84 H60 B3 Co N6 O18
• SMILES: [Co]123([n]4cccc5c4c4[n]1cccc4cc5)([n]1cccc4c1c1[n]2cccc1cc4)[n]1cccc2c1c1[n]3cccc1cc2.B12(OC(=O)[C@H](O1)c1ccccc1)OC(=O)[C@H](O2)c1ccccc1.B12(OC(=O)[C@H](O1)c1ccccc1)OC(=O)[C@H](O2)c1ccccc1.B12(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: 22.7598 ± 0.0004 Å
• b: 74.1769 ± 0.001 Å
• c: 13.0562 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 22042.1 ± 0.7 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143.15 K
• Number of distinct elements: 6
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0912
• Residual factor for significantly intense reflections: 0.0733
• Weighted residual factors for significantly intense reflections: 0.1552
• Weighted residual factors for all reflections included in the refinement: 0.1643
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No