Information card for entry 7110352

Structure parameters

• Formula: C81 H94 Cd2 N7 O23
• Calculated formula: C72 H56 Cd2 N4 O20
• Title of publication: Engineering entanglement: controlling the formation of polycatenanes and polyrotaxanes using π interactions
• Authors of publication: Boer, Stephanie A.; Hawes, Chris S.; Turner, David R.
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2014
• Journal volume: 50
• Journal issue: 9
• Pages of publication: 1125 - 1127
• a: 19.928 ± 0.003 Å
• b: 19.928 ± 0.003 Å
• c: 78.862 ± 0.016 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 27122 ± 8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 178
• Hermann-Mauguin space group symbol: P 61 2 2
• Hall space group symbol: P 61 2 (0 0 5)
• Residual factor for all reflections: 0.0832
• Residual factor for significantly intense reflections: 0.0765
• Weighted residual factors for significantly intense reflections: 0.2101
• Weighted residual factors for all reflections included in the refinement: 0.2175
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.7108 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No