Information card for entry 7047987

Structure parameters

• Formula: C78 H93 Br0.72 Cl10.28 N4 O10
• Calculated formula: C78 H93 Br0.718 Cl10.28 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: 49.652 ± 0.003 Å
• b: 12.0617 ± 0.0004 Å
• c: 27.909 ± 0.002 Å
• α: 90°
• β: 102.619 ± 0.006°
• γ: 90°
• Cell volume: 16310.6 ± 1.7 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1289
• Residual factor for significantly intense reflections: 0.0963
• Weighted residual factors for significantly intense reflections: 0.245
• Weighted residual factors for all reflections included in the refinement: 0.2799
• Goodness-of-fit parameter for all reflections included in the refinement: 1.291
• 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