Information card for entry 7106439

Structure parameters

• Formula: C92 H126 F12 N6 O27 S4
• Calculated formula: C92 H126 F12 N6 O27 S4
• Title of publication: Colour coding the co-conformations of a [2]rotaxane flip-switch
• Authors of publication: Suhan, Natalie D.; Allen, Laura; Gharib, Mireille T.; Viljoen, Elizabeth; Vella, Sarah J.; Loeb, Stephen J.
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 5991
• a: 13.8446 ± 0.0017 Å
• b: 36.778 ± 0.004 Å
• c: 20.786 ± 0.003 Å
• α: 90°
• β: 96.962 ± 0.002°
• γ: 90°
• Cell volume: 10506 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.235
• Residual factor for significantly intense reflections: 0.099
• Weighted residual factors for significantly intense reflections: 0.2029
• Weighted residual factors for all reflections included in the refinement: 0.2715
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No