Information card for entry 1542337

Structure parameters

• Formula: C61 H75 Cl2 N5 O5
• Calculated formula: C61 H75 Cl2 N5 O5
• SMILES: ClCCl.O1CCOCCOCCOCCOc2ccc(c3nc(ccc3)c3nc(c4ccc1cc4)ccc3)cc2.n1(nnc(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c1)c1cc(cc(c1)C(C)(C)C)C(C)(C)C
• 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: 10.1938 ± 0.0016 Å
• b: 25.558 ± 0.004 Å
• c: 21.504 ± 0.003 Å
• α: 90°
• β: 91.243 ± 0.002°
• γ: 90°
• Cell volume: 5601.2 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.1553
• Residual factor for significantly intense reflections: 0.084
• Weighted residual factors for significantly intense reflections: 0.2327
• Weighted residual factors for all reflections included in the refinement: 0.3066
• Goodness-of-fit parameter for all reflections included in the refinement: 0.865
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No