Information card for entry 7716827

Structure parameters

• Formula: C117 H136 Br0 Cl I Li0 N6 O8
• Calculated formula: C117 H136 Cl I N6 O8
• Title of publication: Lithium chloride selective ion-pair recognition by heteroditopic [2]rotaxanes.
• Authors of publication: Munasinghe, Vihanga K.; Tay, Hui Min; Manawadu, Dilhan; Pancholi, Jessica; Zhang, Zongyao; Beer, Paul D.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 34
• Pages of publication: 14219 - 14225
• a: 15.1239 ± 0.0002 Å
• b: 15.255 ± 0.0003 Å
• c: 29.044 ± 0.0004 Å
• α: 80.72 ± 0.001°
• β: 79.354 ± 0.001°
• γ: 72.244 ± 0.001°
• Cell volume: 6232.31 ± 0.18 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0557
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1375
• Weighted residual factors for all reflections included in the refinement: 0.1441
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No