Information card for entry 4106535

Structure parameters

• Formula: C217 H255 Cl30 N3 O6
• Calculated formula: C207 H245 N3 O6
• SMILES: O1CCCc2cnc(cc2)c2nc(cc(c2)c2ccccc2)c2ncc(cc2)CCCOc2ccc(cc2)CCCCCCCCc2ccc1cc2.C(c1ccc(cc1)OCCCCCCOc1ccc(cc1)C(c1ccc(cc1)C(C)(C)C)(c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C)(c1ccc(cc1)C(C)(C)C)(c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C.C(c1ccc(cc1)OCCCCCCOc1ccc(cc1)C(c1ccc(cc1)C(C)(C)C)(c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C)(c1ccc(cc1)C(C)(C)C)(c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C
• 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: 14.886 ± 0.003 Å
• b: 25.124 ± 0.006 Å
• c: 29.79 ± 0.007 Å
• α: 91.765 ± 0.01°
• β: 100.119 ± 0.009°
• γ: 90.483 ± 0.013°
• Cell volume: 10962 ± 4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.2215
• Residual factor for significantly intense reflections: 0.19
• Weighted residual factors for significantly intense reflections: 0.4756
• Weighted residual factors for all reflections included in the refinement: 0.5084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.731
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No