Information card for entry 1542336

Structure parameters

• Formula: C60 H60 N4 O8
• Calculated formula: C60 H60 N4 O8
• SMILES: O1c2nc(c3nc(OCCc4ccc(OCCCCOc5ccc(cc5)CCOc5nc(c6nc(OCCc7ccc(OCCCCOc8ccc(cc8)CC1)cc7)ccc6)ccc5)cc4)ccc3)ccc2
• 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: 9.688 ± 0.002 Å
• b: 11.374 ± 0.002 Å
• c: 13.628 ± 0.003 Å
• α: 100.535 ± 0.001°
• β: 110.126 ± 0.001°
• γ: 109.435 ± 0.002°
• Cell volume: 1252.4 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0667
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1451
• Weighted residual factors for all reflections included in the refinement: 0.1645
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No