Information card for entry 4108440

Structure parameters

• Formula: C59.625 H56.5 Br Cl3 N8 O10.25
• Calculated formula: C58.945 H56.5 Br0.95 Cl3 N8 O10.415
• SMILES: n1c2c(NC(=O)c3nc4c(C#N)cccc4c(OCC(C)C)c3)cccc2c(cc1C(=O)Nc1c2nc(C(=O)Nc3c4nc(C(=O)OC)cc(OCC(C)C)c4ccc3)cc(c2c(cc1)Br)OCC(C)C)OCC(C)C.ClC(Cl)Cl.O.O
• Title of publication: Remote Substituent Effects and Regioselective Enhancement of Electrophilic Substitutions in Helical Aromatic Oligoamides
• Authors of publication: Kolupula Srinivas; Brice Kauffmann; Christel Dolain; Jean-Michel Léger; Léon Ghosez; Ivan Huc
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 13210 - 13211
• a: 18.488 ± 0.002 Å
• b: 15.1736 ± 0.0018 Å
• c: 43.257 ± 0.006 Å
• α: 90°
• β: 92.765 ± 0.006°
• γ: 90°
• Cell volume: 12121 ± 3 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 6
• 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: 0.1941
• Residual factor for significantly intense reflections: 0.1612
• Weighted residual factors for significantly intense reflections: 0.4149
• Weighted residual factors for all reflections included in the refinement: 0.441
• Goodness-of-fit parameter for all reflections included in the refinement: 1.641
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No