Information card for entry 4101770

Structure parameters

• Formula: C51 H76 Cl2 N2 O6 Pd
• Calculated formula: C51 H76 Cl2 N2 O6 Pd
• SMILES: [Pd](Cl)(Cl)([n]1c2COCc3c4OCCCCCCCCC5C(CCCOc6c(COCc1ccc2)c(ccc6)OCCCCCCCCCCCCCCOc3ccc4)C5)[N]#CC
• Title of publication: Two Axles Threaded Using a Single Template Site: Active Metal Template Macrobicyclic [3]Rotaxanes
• Authors of publication: Stephen M. Goldup; David A. Leigh; Paul R. McGonigal; Vicki E. Ronaldson; Alexandra M. Z. Slawin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 315 - 320
• a: 18.431 ± 0.005 Å
• b: 21.805 ± 0.006 Å
• c: 12.751 ± 0.004 Å
• α: 90°
• β: 102.806 ± 0.004°
• γ: 90°
• Cell volume: 4997 ± 2 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 6
• 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: 0.0928
• Residual factor for significantly intense reflections: 0.0855
• Weighted residual factors for significantly intense reflections: 0.2288
• Weighted residual factors for all reflections included in the refinement: 0.2379
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No