Information card for entry 7114600

Structure parameters

• Formula: C57 H50 Ag F3 N2 O13 S
• Calculated formula: C57 H50 Ag F3 N2 O13 S
• SMILES: [Ag]([n]1c2COc3ccc(cc3)COc3cc(CO)cc(OCc4ccc(OCc1ccc2)cc4)c3)[n]1c2cccc1COc1ccc(COc3cc(OCc4ccc(OC2)cc4)cc(c3)CO)cc1.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: CuAAC 'click' active-template synthesis of functionalised [2]rotaxanes using small exo-substituted macrocycles: how small is too small?
• Authors of publication: Asif Noor; Warrick K. C. Lo; Stephen C. Moratti; James D. Crowley
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 7044
• a: 11.0416 ± 0.0001 Å
• b: 21.5483 ± 0.0002 Å
• c: 21.3436 ± 0.0002 Å
• α: 90°
• β: 91.7631 ± 0.0009°
• γ: 90°
• Cell volume: 5075.83 ± 0.08 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0389
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0895
• Weighted residual factors for all reflections included in the refinement: 0.0934
• Goodness-of-fit parameter for all reflections included in the refinement: 0.957
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No