Information card for entry 7228923

Structure parameters

• Common name: N2-(2-aminophenyl)-N6-(2-benzamidophenyl)pyridine-2,6-dicarboxamide tetra-butyl ammonium fluoride complex
• Formula: C42 H57 F N6 O3
• Calculated formula: C42 H57 F N6 O3
• SMILES: [F-].O=C(Nc1ccccc1NC(=O)c1nc(ccc1)C(=O)Nc1ccccc1N)c1ccccc1.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: Supramolecular chirality and symmetry breaking of fluoride complexes of achiral foldamers
• Authors of publication: Helttunen, Kaisa; Annala, Riia; Suhonen, Aku; Nauha, Elisa; Linnanto, Juha; Nissinen, Maija
• Journal of publication: CrystEngComm
• Year of publication: 2017
• a: 19.7472 ± 0.0009 Å
• b: 11.8235 ± 0.0006 Å
• c: 16.8496 ± 0.0006 Å
• α: 90°
• β: 92.177 ± 0.004°
• γ: 90°
• Cell volume: 3931.2 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.0684
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1332
• Weighted residual factors for all reflections included in the refinement: 0.1469
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No