Information card for entry 4108435

Structure parameters

• Formula: C29 H29 Br N4 O7
• Calculated formula: C29 H29 Br N4 O7
• SMILES: Brc1ccc(NC(=O)c2nc3c(N(=O)=O)cccc3c(OCC(C)C)c2)c2nc(cc(OCC(C)C)c12)C(=O)OC
• 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: 10.529 ± 0.001 Å
• b: 22.192 ± 0.002 Å
• c: 12.113 ± 0.002 Å
• α: 90°
• β: 92.739 ± 0.01°
• γ: 90°
• Cell volume: 2827.1 ± 0.6 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 5
• 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: 0.0645
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1067
• Weighted residual factors for all reflections included in the refinement: 0.1134
• Goodness-of-fit parameter for all reflections included in the refinement: 0.899
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No