Information card for entry 7228922

Structure parameters

• Common name: N2,N6-bis(2-benzamidophenyl)pyridine-2,6-dicarboxamide tetra-butyl ammonium fluoride complex
• Formula: C49 H61 F N6 O4
• Calculated formula: C49 H61 F N6 O4
• SMILES: O=C(Nc1ccccc1NC(=O)c1nc(ccc1)C(=O)Nc1ccccc1NC(=O)c1ccccc1)c1ccccc1.[N+](CCCC)(CCCC)(CCCC)CCCC.[F-]
• 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: 11.16653 ± 0.00006 Å
• b: 16.03601 ± 0.0001 Å
• c: 24.54325 ± 0.00015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4394.88 ± 0.05 ų
• Cell temperature: 123.01 ± 0.1 K
• Ambient diffraction temperature: 123.01 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.033
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No