Information card for entry 4037564

Structure parameters

• Formula: C56 H80 N12 O8
• Calculated formula: C56 H80 N12 O8
• SMILES: O=N(=O)c1c2N=C3C(NCCCCCCCC)=CC(=NCCCCCCCC)C(Nc4c(N(=O)=O)cc(N(=O)=O)c([N-]C5C(=[NH+]CCCCCCCC)C=C(NCCCCCCCC)C(=Nc(c(N(=O)=O)c1)c2)C=5)c4)=C3
• Title of publication: Azacalixquinarenes: From Canonical to (Poly-)Zwitterionic Macrocycles.
• Authors of publication: Pascal, Simon; Lavaud, Lucien; Azarias, Cloé; Varlot, Alexandre; Canard, Gabriel; Giorgi, Michel; Jacquemin, Denis; Siri, Olivier
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 3
• Pages of publication: 1387 - 1397
• a: 17.54012 ± 0.00018 Å
• b: 27.5274 ± 0.0002 Å
• c: 24.5429 ± 0.0002 Å
• α: 90°
• β: 102.616 ± 0.0009°
• γ: 90°
• Cell volume: 11564 ± 0.18 ų
• Cell temperature: 250 ± 0.1 K
• Ambient diffraction temperature: 250 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0928
• Residual factor for significantly intense reflections: 0.0845
• Weighted residual factors for significantly intense reflections: 0.2597
• Weighted residual factors for all reflections included in the refinement: 0.274
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No