Information card for entry 1549317

Structure parameters

• Chemical name: (2,5,8,10,13,16,17,20,23-nonaoxabicyclo[7.7.7]tricosane)-lithium tetrakis(3,5-bis(trifluoromethyl)phenyl)borate
• Formula: C46 H38 B F24 Li O9
• Calculated formula: C46 H38 B F24 Li O9
• SMILES: FC(F)(F)c1cc(cc(c1)[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(F)(F)F.[Li]1234[O]5C6OCC[O]1CCOC(OCC[O]2CC5)[O]3CC[O]4CCO6
• Title of publication: Self-assembled orthoester cryptands: orthoester scope, post-functionalization, kinetic locking and tunable degradation kinetics.
• Authors of publication: Löw, Henrik; Mena-Osteritz, Elena; von Delius, Max
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 21
• Pages of publication: 4785 - 4793
• a: 12.8768 ± 0.0003 Å
• b: 17.6754 ± 0.0004 Å
• c: 22.1097 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5032.2 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.057
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.085
• Weighted residual factors for all reflections included in the refinement: 0.0929
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No