Information card for entry 1504603

Structure parameters

• Formula: C30 H28 N4 O2
• Calculated formula: C30 H28 N4 O2
• Title of publication: Molecular fibers and wires in solid-state and solution self-assemblies of cyclodextrin [2]rotaxanes.
• Authors of publication: Maniam, Subashani; Cieslinski, Marta M.; Lincoln, Stephen F.; Onagi, Hideki; Steel, Peter J.; Willis, Anthony C.; Easton, Christopher J.
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 10
• Pages of publication: 1885 - 1888
• a: 5.0641 ± 0.0001 Å
• b: 10.991 ± 0.0003 Å
• c: 22.277 ± 0.0005 Å
• α: 90°
• β: 90.902 ± 0.0014°
• γ: 90°
• Cell volume: 1239.77 ± 0.05 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 4
• 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: 0.0779
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for all reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.0435
• Weighted residual factors for all reflections included in the refinement: 0.0435
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0932
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No