Information card for entry 4106532

Structure parameters

• Formula: C47 H49 N3 O2
• Calculated formula: C47 H49 N3 O2
• SMILES: O1CCCc2cnc(cc2)c2nc(cc(c2)c2ccccc2)c2ncc(cc2)CCCOc2ccc(cc2)CCCCCCCCc2ccc1cc2
• Title of publication: En Route to a Molecular Sheaf: Active Metal Template Synthesis of a [3]Rotaxane with Two Axles Threaded through One Ring
• Authors of publication: Hei Man Cheng; David A. Leigh; Francesca Maffei; Paul R. McGonigal; Alexandra M. Z. Slawin; Jhenyi Wu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 12298 - 12303
• a: 11.463 ± 0.004 Å
• b: 22.062 ± 0.008 Å
• c: 15.984 ± 0.006 Å
• α: 90°
• β: 107.21 ± 0.007°
• γ: 90°
• Cell volume: 3861 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1409
• Residual factor for significantly intense reflections: 0.1077
• Weighted residual factors for significantly intense reflections: 0.2891
• Weighted residual factors for all reflections included in the refinement: 0.3276
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No