Information card for entry 1549315

Structure parameters

• Chemical name: (1,9-dibenzyl-2,5,8,10,13,16,17,20,23-nonaoxabicyclo[7.7.7]tricosane)-sodium tetrakis(3,5-bis(trifluoromethyl)phenyl)borate
• Formula: C62 H52 B F30 Na O9
• Calculated formula: C62 H52 B F30 Na O9
• SMILES: FC(F)F.FC(F)F.FC(F)(F)c1cc(cc(c1)[B-](c1cc(C(F)(F)F)cc(c1)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(F)(F)F.[Na]12345678[O]9CC[O]1CC[O]2C1([O]3CC[O]4CC[O]5C9([O]6CC[O]7CC[O]18)Cc1ccccc1)Cc1ccccc1
• 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: 20.158 ± 0.005 Å
• b: 17.085 ± 0.005 Å
• c: 20.698 ± 0.006 Å
• α: 90°
• β: 101.158 ± 0.014°
• γ: 90°
• Cell volume: 6994 ± 3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150.01 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0998
• Residual factor for significantly intense reflections: 0.0752
• Weighted residual factors for significantly intense reflections: 0.2112
• Weighted residual factors for all reflections included in the refinement: 0.2342
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No