Information card for entry 7107895

Structure parameters

• Formula: C66 H86 Cl6 N6 O6
• Calculated formula: C66 H86 Cl6 N6 O6
• Title of publication: Dampened circumrotation by CH⋯π interactions in hydrogen bonded [2]rotaxanes
• Authors of publication: Berná, Jose; Alajarín, Mateo; Martínez-Espín, Juan S.; Buriol, Lilian; Martins, Marcos A. P.; Orenes, Raúl-Ángel
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2012
• Journal volume: 48
• Journal issue: 45
• Pages of publication: 5677 - 5679
• a: 9.9123 ± 0.0013 Å
• b: 11.7727 ± 0.0016 Å
• c: 14.746 ± 0.002 Å
• α: 73.492 ± 0.002°
• β: 73.172 ± 0.002°
• γ: 86.333 ± 0.002°
• Cell volume: 1578.9 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1065
• Residual factor for significantly intense reflections: 0.083
• Weighted residual factors for significantly intense reflections: 0.1629
• Weighted residual factors for all reflections included in the refinement: 0.1736
• Goodness-of-fit parameter for all reflections included in the refinement: 1.153
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7107765
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No