Information card for entry 7047995

Structure parameters

• Formula: C79.25 H93.25 Cl13.84 I1.91 N4 O10 Pd
• Calculated formula: C75 H89 Cl1.091 I1.909 N4 O10 Pd
• Title of publication: Restricting shuttling in bis(imidazolium)…pillar[5]arene rotaxanes using metal coordination.
• Authors of publication: Langer, Philipp; Yang, Lixu; Pfeiffer, Constance R.; Lewis, William; Champness, Neil R.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2018
• Journal volume: 48
• Journal issue: 1
• Pages of publication: 58 - 64
• a: 16.515 ± 0.002 Å
• b: 22.309 ± 0.003 Å
• c: 24.313 ± 0.002 Å
• α: 90°
• β: 92.023 ± 0.01°
• γ: 90°
• Cell volume: 8952.1 ± 1.8 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• 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: 0.4321
• Residual factor for significantly intense reflections: 0.255
• Weighted residual factors for significantly intense reflections: 0.5236
• Weighted residual factors for all reflections included in the refinement: 0.626
• Goodness-of-fit parameter for all reflections included in the refinement: 0.93
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No