Information card for entry 1549318

Structure parameters

• Chemical name: (1,9-diethynyl-2,5,8,10,13,16,17,20,23-nonaoxabicyclo[7.7.7]tricosane)-sodium tetrakis(3,5-bis(trifluoromethyl)phenyl)borate
• Formula: C102 H78 B2 Cl6 F48 Na2 O18
• Calculated formula: C102 H78 B2 Cl6 F48 Na2 O18
• 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: 16.654 ± 0.008 Å
• b: 18.497 ± 0.008 Å
• c: 20.536 ± 0.009 Å
• α: 70.108 ± 0.016°
• β: 83.341 ± 0.017°
• γ: 89.951 ± 0.013°
• Cell volume: 5903 ± 5 ų
• Cell temperature: 293.15 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0783
• Residual factor for significantly intense reflections: 0.0632
• Weighted residual factors for significantly intense reflections: 0.1442
• Weighted residual factors for all reflections included in the refinement: 0.1547
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No