Information card for entry 1549313

Structure parameters

• Chemical name: (1,9-bis(phenylethynyl)-2,5,8,10,13,16,17,20,23-nonaoxabicyclo[7.7.7]tricosane)-sodium tetrakis(3,5-bis(trifluoromethyl)phenyl)borate
• Formula: C62 H46 B F24 Na O9
• Calculated formula: C62 H46 B F24 Na O9
• SMILES: FC(F)(F)c1cc(cc(c1)C(F)(F)F)[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(C(F)(F)F)c1)C(F)(F)F.[Na]12345678[O]9C%10([O]1CC[O]2CC[O]3C([O]4CC[O]5CC9)([O]6CC[O]7CC[O]8%10)C#Cc1ccccc1)C#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: 14.295 ± 0.008 Å
• b: 14.544 ± 0.01 Å
• c: 17.347 ± 0.011 Å
• α: 100.67 ± 0.03°
• β: 107.46 ± 0.02°
• γ: 105.51 ± 0.03°
• Cell volume: 3174 ± 4 ų
• Cell temperature: 293.15 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0734
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1185
• Weighted residual factors for all reflections included in the refinement: 0.1311
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No