Information card for entry 7114601

Structure parameters

• Formula: C61 H58 Ag F3 N2 O13 S
• Calculated formula: C61 H58 Ag F3 N2 O13 S
• 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: 12.3931 ± 0.0003 Å
• b: 12.749 ± 0.0003 Å
• c: 19.1316 ± 0.0002 Å
• α: 106.432 ± 0.002°
• β: 90.948 ± 0.002°
• γ: 108.504 ± 0.002°
• Cell volume: 2730.58 ± 0.11 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 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: 0.0423
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.1133
• Weighted residual factors for all reflections included in the refinement: 0.1142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No