Information card for entry 1514852

Structure parameters

• Formula: C70 H126 Lu4 N16 Na4 O43
• Calculated formula: C70 H126 Lu4 N16 Na4 O43
• SMILES: [Lu]12345678[O]9C(=O)C[N]%101CC[N]2(CC[N]13CC(=O)[O]8[Na]23[O]8%116C(=[O]7)O[Lu]67%12%13%14%158[O]8C(=O)C[N]%166CC[N]7(CC[N]%12(CC[N]%13(CC#C)CC%16)CC(=O)[O]2%14)CC(O%15)=[O][Na]267[O]%12[Lu]%13%14%15%16%17%18%19[N]%20(CC%12=O)CC[N]%13(CC[N]%14(CC(=O)[O]%19[Na]%12%13[O]=C(C[N]4(CC1)CC%10)[O]5[Na]9%118[O]=C1C[N]45[Lu]89%10%11%14([O]6%17%12C(=[O]%18)O%14)([O]7C(=O)C[N]8(CC4)CC[N]%10(CC[N]9(CC5)CC(=O)[O]%13%11)CC#C)O1)CC[N]%15(CC([O]2%16)=[O]3)CC%20)CC#C)CC#C.O.O.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: Lanthanide appended rotaxanes respond to changing chloride concentration
• Authors of publication: Allain, Clémence; Beer, Paul D.; Faulkner, Stephen; Jones, Michael W.; Kenwright, Alan M.; Kilah, Nathan L.; Knighton, Richard C.; Sørensen, Thomas Just; Tropiano, Manuel
• Journal of publication: Chemical Science
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 1
• Pages of publication: 489
• a: 18.0616 ± 0.0002 Å
• b: 14.969 ± 0.0002 Å
• c: 18.2262 ± 0.0003 Å
• α: 90°
• β: 108.69 ± 0.0008°
• γ: 90°
• Cell volume: 4667.84 ± 0.11 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Ambient diffracton pressure: 105 kPa
• Number of distinct elements: 6
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0723
• Residual factor for significantly intense reflections: 0.0641
• Weighted residual factors for all reflections: 0.1746
• Weighted residual factors for significantly intense reflections: 0.168
• Weighted residual factors for all reflections included in the refinement: 0.1745
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9954
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No