Information card for entry 4132371

Structure parameters

• Formula: C110 H162 Cl8 N2 O24
• Calculated formula: C110 H162 Cl8 N2 O24
• Title of publication: Spontaneous Assembly of Rotaxanes from a Primary Amine, Crown Ether and Electrophile.
• Authors of publication: Fielden, Stephen D. P.; Leigh, David A.; McTernan, Charlie T.; Pérez-Saavedra, Borja; Vitorica-Yrezabal, Iñigo J
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 19
• Pages of publication: 6049 - 6052
• a: 18.85077 ± 0.00014 Å
• b: 15.97613 ± 0.0001 Å
• c: 38.4073 ± 0.0003 Å
• α: 90°
• β: 95.6287 ± 0.0006°
• γ: 90°
• Cell volume: 11511.1 ± 0.14 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• 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: 0.1369
• Residual factor for significantly intense reflections: 0.1111
• Weighted residual factors for significantly intense reflections: 0.3306
• Weighted residual factors for all reflections included in the refinement: 0.3547
• Goodness-of-fit parameter for all reflections included in the refinement: 1.334
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.6889 Å
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No