Information card for entry 7047989

Structure parameters

• Formula: C81 H98 Cl3 I2 N4 O10
• Calculated formula: C78 H95 I N4 O10
• 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: 16.3045 ± 0.0005 Å
• b: 12.8881 ± 0.0003 Å
• c: 20.4913 ± 0.0005 Å
• α: 90°
• β: 107.067 ± 0.003°
• γ: 90°
• Cell volume: 4116.3 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1761
• Residual factor for significantly intense reflections: 0.1536
• Weighted residual factors for significantly intense reflections: 0.379
• Weighted residual factors for all reflections included in the refinement: 0.4041
• Goodness-of-fit parameter for all reflections included in the refinement: 1.535
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No