Information card for entry 7047996

Structure parameters

• Formula: C79 H98 Cl4 I2 N4 O10
• Calculated formula: C79 H98 Cl4 I2 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: 20.0828 ± 0.0003 Å
• b: 12.8444 ± 0.0002 Å
• c: 31.5223 ± 0.0005 Å
• α: 90°
• β: 102.969 ± 0.0015°
• γ: 90°
• Cell volume: 7923.8 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1512
• Residual factor for significantly intense reflections: 0.1494
• Weighted residual factors for significantly intense reflections: 0.3317
• Weighted residual factors for all reflections included in the refinement: 0.3323
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Diffraction radiation X-ray symbol: K-L~2,3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No