Information card for entry 7123479

Structure parameters

• Formula: C72 H70 Cl12 N6 O6
• Calculated formula: C72 H70 Cl12 N6 O6
• Title of publication: Homo and heteroassembly of amide-based [2]rotaxanes using α,α’-dimethyl-p-xylylenediamines
• Authors of publication: Lopez-Leonardo, Carmen; Martinez-Cuezva, Alberto; Bautista, Delia; Alajarin, Mateo; Berna, Jose
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 20.6179 ± 0.0009 Å
• b: 16.6222 ± 0.0007 Å
• c: 21.6049 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7404.3 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0546
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.0952
• Weighted residual factors for all reflections included in the refinement: 0.1019
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No