Information card for entry 7155225

Structure parameters

• Formula: C32 H30 N2 O4
• Calculated formula: C32 H30 N2 O4
• SMILES: O1Cc2cc(ccc2)COCc2ccc(cc2)CNC(=O)c2cccc(C(=O)NCc3ccc(cc3)C1)c2
• 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: 8.7998 ± 0.0004 Å
• b: 13.332 ± 0.0006 Å
• c: 12.0001 ± 0.0006 Å
• α: 90°
• β: 110.314 ± 0.006°
• γ: 90°
• Cell volume: 1320.28 ± 0.12 ų
• Cell temperature: 99.9 ± 0.2 K
• Ambient diffraction temperature: 99.9 ± 0.2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0564
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.0972
• Weighted residual factors for all reflections included in the refinement: 0.104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No