Information card for entry 4108439

Structure parameters

• Formula: C118 H114.5 Br1.25 Cl7 N16 O19
• Calculated formula: C118 H121 Br1.199 Cl6.977 N16 O19
• 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: 15.592 ± 0.003 Å
• b: 29.122 ± 0.006 Å
• c: 26.198 ± 0.005 Å
• α: 90°
• β: 102.87 ± 0.03°
• γ: 90°
• Cell volume: 11597 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1231
• Residual factor for significantly intense reflections: 0.1024
• Weighted residual factors for significantly intense reflections: 0.2731
• Weighted residual factors for all reflections included in the refinement: 0.2948
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No