Information card for entry 1549319

Structure parameters

• Chemical name: (1,9-bis(chloromethyl)-2,5,8,10,13,16,17,20,23-nonaoxabicyclo[7.7.7]tricosane)-sodium tetrakis(3,5-bis(trifluoromethyl)phenyl)borate
• Formula: C50 H41.87 B Cl8 F24 Na O9
• Calculated formula: C49.9999 H41.8749 B Cl8.0027 F24 Na O9
• 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: 13.0127 ± 0.0004 Å
• b: 19.6275 ± 0.0007 Å
• c: 25.4722 ± 0.0008 Å
• α: 90°
• β: 96.246 ± 0.003°
• γ: 90°
• Cell volume: 6467.2 ± 0.4 ų
• Cell temperature: 150 ± 0.14 K
• Ambient diffraction temperature: 150 ± 0.14 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0975
• Residual factor for significantly intense reflections: 0.0629
• Weighted residual factors for significantly intense reflections: 0.1451
• Weighted residual factors for all reflections included in the refinement: 0.1671
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No