Information card for entry 4135222

Structure parameters

• Formula: C315 H543 Cr27 F24 N6 O109 S3
• Calculated formula: C315 H543 Cr27 F24 N6 O109 S3
• Title of publication: Conformational flexibility of hybrid [3]- and [4]-rotaxanes.
• Authors of publication: Lockyer, Selena J.; Nawaz, Selina; Brookfield, Adam; Fielding, Alistair J.; Vitorica-Yrezabal, Inigo J; Timco, Grigore A.; Burton, Neil A.; Bowen, Alice M.; Winpenny, Richard E. P.; McInnes, Eric J. L.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• a: 30.139 ± 0.0006 Å
• b: 52.7563 ± 0.0009 Å
• c: 30.1676 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 47967.2 ± 1.8 ų
• Cell temperature: 150.01 ± 0.11 K
• Ambient diffraction temperature: 150.01 ± 0.11 K
• Number of distinct elements: 7
• Space group number: 20
• Hermann-Mauguin space group symbol: C 2 2 21
• Hall space group symbol: C 2c 2
• Residual factor for all reflections: 0.1879
• Residual factor for significantly intense reflections: 0.1471
• Weighted residual factors for significantly intense reflections: 0.3688
• Weighted residual factors for all reflections included in the refinement: 0.4074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.365
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No