Information card for entry 7159855

Structure parameters

• Formula: C31 H29 N3 O5
• Calculated formula: C31 H29 N3 O5
• Title of publication: A pyridine-<i>N</i>-oxide catenane for cation recognition.
• Authors of publication: Barlow, Sean R.; Halcovitch, Nathan R.; Evans, Nicholas H.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2024
• Journal volume: 22
• Journal issue: 15
• Pages of publication: 3001 - 3008
• a: 14.6339 ± 0.0005 Å
• b: 15.1689 ± 0.0005 Å
• c: 16.0492 ± 0.0003 Å
• α: 102.718 ± 0.002°
• β: 111.425 ± 0.003°
• γ: 105.578 ± 0.003°
• Cell volume: 2986.6 ± 0.2 ų
• Cell temperature: 139.9 ± 0.4 K
• Ambient diffraction temperature: 139.9 ± 0.4 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0867
• Residual factor for significantly intense reflections: 0.0658
• Weighted residual factors for significantly intense reflections: 0.1888
• Weighted residual factors for all reflections included in the refinement: 0.2141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No