Information card for entry 1516830

Structure parameters

• Formula: C72 H82 Ag2 F6 N2 O22 S2
• Calculated formula: C72 H82 Ag2 F6 N2 O22 S2
• SMILES: [Ag]1([OH]Cc2cc3OCCCOc4ccc(COCc5[n]([Ag]([OH]Cc6cc7OCCCOc8ccc(cc8)COCc8[n]1c(ccc8)COCc1ccc(OCCCOc(c7)c6)cc1)[OH]C)c(COCc1ccc(OCCCOc(c3)c2)cc1)ccc5)cc4)[OH]C.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Active-template synthesis of “click” [2]rotaxane ligands: self-assembly of mechanically interlocked metallo-supramolecular dimers, macrocycles and oligomers
• Authors of publication: Noor, Asif; Moratti, Stephen C.; Crowley, James D.
• Journal of publication: Chem. Sci.
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 11
• Pages of publication: 4283
• a: 11.0298 ± 0.0007 Å
• b: 12.4731 ± 0.001 Å
• c: 15.6946 ± 0.0012 Å
• α: 87.5 ± 0.004°
• β: 72.011 ± 0.004°
• γ: 67.114 ± 0.004°
• Cell volume: 1884.8 ± 0.3 ų
• Cell temperature: 89 ± 2 K
• Ambient diffraction temperature: 89 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0661
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.0919
• Weighted residual factors for all reflections included in the refinement: 0.1109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No