Information card for entry 7155226

Structure parameters

• Formula: C48 H62 Cl3 N5 O8
• Calculated formula: C48 H62 Cl3 N5 O8
• Title of publication: The synthesis of a pyridine-N-oxide isophthalamide rotaxane utilizing supplementary amide hydrogen bond interactions.
• Authors of publication: Evans, Nicholas H.; Gell, Charles E.; Peach, Michael J. G.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 33
• Pages of publication: 7972 - 7981
• a: 15.0431 ± 0.0003 Å
• b: 10.80301 ± 0.00018 Å
• c: 29.7705 ± 0.0005 Å
• α: 90°
• β: 96.8269 ± 0.0017°
• γ: 90°
• Cell volume: 4803.72 ± 0.15 ų
• Cell temperature: 99.9 ± 0.3 K
• Ambient diffraction temperature: 99.9 ± 0.3 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: 0.0776
• Residual factor for significantly intense reflections: 0.0692
• Weighted residual factors for significantly intense reflections: 0.2014
• Weighted residual factors for all reflections included in the refinement: 0.2091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No