Information card for entry 7159626

Structure parameters

• Formula: C76 H82 Cl8 N6 O6
• Calculated formula: C76 H82 Cl8 N6 O6
• Title of publication: Modulating the shuttling motion of [2]rotaxanes built of <i>p</i>-xylylenediamine units through permethylation at the benzylic positions of the ring.
• Authors of publication: Puigcerver, Julio; Alajarin, Mateo; Martinez-Cuezva, Alberto; Berna, Jose
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 45
• Pages of publication: 9070 - 9075
• a: 14.7489 ± 0.0008 Å
• b: 15.2963 ± 0.0009 Å
• c: 16.4862 ± 0.0009 Å
• α: 85.29 ± 0.002°
• β: 82.032 ± 0.002°
• γ: 87.045 ± 0.002°
• Cell volume: 3668 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 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: 0.0544
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1156
• Weighted residual factors for all reflections included in the refinement: 0.1211
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No