Information card for entry 1542335

Structure parameters

• Formula: C33 H34.5 Cl2.5 Cu F6 N3 O4 P
• Calculated formula: C33 H34.5 Cl2.5 Cu F6 N3 O4 P
• SMILES: [Cu]1([n]2c3c4[n]1c(OCCc1ccc(OCCCCOc5ccc(cc5)CCOc2ccc3)cc1)ccc4)[N]#CC.ClCCl.ClC(Cl)Cl.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: High yielding synthesis of 2,2′-bipyridine macrocycles, versatile intermediates in the synthesis of rotaxanes
• Authors of publication: Lewis, J. E. M.; Bordoli, R. J.; Denis, M.; Fletcher, C. J.; Galli, M.; Neal, E. A.; Rochette, E. M.; Goldup, S. M.
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 5
• Pages of publication: 3154
• a: 14.59 ± 0.003 Å
• b: 17.504 ± 0.004 Å
• c: 28.499 ± 0.006 Å
• α: 90°
• β: 101.456 ± 0.003°
• γ: 90°
• Cell volume: 7133 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• 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: 0.1628
• Residual factor for significantly intense reflections: 0.1095
• Weighted residual factors for significantly intense reflections: 0.3244
• Weighted residual factors for all reflections included in the refinement: 0.363
• Goodness-of-fit parameter for all reflections included in the refinement: 1.267
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No