Information card for entry 1549686

Structure parameters

• Formula: C70.57 H83.27 N7 O9.57
• Calculated formula: C70.568 H83.272 N7 O9.568
• SMILES: OC.O=C(N[C@H](c1ccc2c3c1ccc1c3c(cc2)ccc1)[C@H](NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)[C@](NC(=O)OCc1ccccc1)(C)C(C)C)(C)C)(C)C)(C)C)(C)C)c1ccc2c3c1ccc1c3c(cc2)ccc1)C.O(CC)CC
• 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: 10.5967 ± 0.0004 Å
• b: 21.5835 ± 0.0008 Å
• c: 28.6986 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6563.8 ± 0.4 ų
• Cell temperature: 150.06 ± 0.1 K
• Ambient diffraction temperature: 150.06 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0806
• Residual factor for significantly intense reflections: 0.0687
• Weighted residual factors for significantly intense reflections: 0.1928
• Weighted residual factors for all reflections included in the refinement: 0.2035
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No