Information card for entry 1549683

Structure parameters

• Formula: C53 H53 Cl3 N8 O5
• Calculated formula: C53 H53 Cl3 N8 O5
• SMILES: ClC(Cl)Cl.O=C(NC(C(=O)NC(C(=O)NC(C(=O)N[C@H]([C@@H](NC(=O)C)c1c2c3c(cc1)ccc1c3c(cc2)ccc1)c1c2c3c(cc1)ccc1c3c(cc2)ccc1)(C)C)(C)C)(C)C)C(N=N#N)(C)C
• Title of publication: Bis-pyrene probes of foldamer conformation in solution and in phospholipid bilayers.
• Authors of publication: Lister, Francis G. A.; Eccles, Natasha; Pike, Sarah J.; Brown, Robert A.; Whitehead, George F. S.; Raftery, James; Webb, Simon J.; Clayden, Jonathan
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 33
• Pages of publication: 6860 - 6870
• a: 9.7198 ± 0.0006 Å
• b: 18.6592 ± 0.0011 Å
• c: 14.0802 ± 0.0012 Å
• α: 90°
• β: 90.161 ± 0.007°
• γ: 90°
• Cell volume: 2553.6 ± 0.3 ų
• Cell temperature: 149.99 ± 0.1 K
• Ambient diffraction temperature: 149.99 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0884
• Residual factor for significantly intense reflections: 0.0614
• Weighted residual factors for significantly intense reflections: 0.1542
• Weighted residual factors for all reflections included in the refinement: 0.1719
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No