Information card for entry 4037565

Structure parameters

• Formula: C84 H120 N18 O12
• Calculated formula: C84 H120 N18 O12
• 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(=Nc6cc(NC7C(=NCCCCCCCC)C=C(NCCCCCCCC)C(=Nc(c2)c(N(=O)=O)c1)C=7)c(N(=O)=O)cc6N(=O)=O)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: 19.8342 ± 0.0004 Å
• b: 20.3805 ± 0.0005 Å
• c: 24.4985 ± 0.0005 Å
• α: 107.004 ± 0.002°
• β: 100.146 ± 0.0018°
• γ: 107.036 ± 0.002°
• Cell volume: 8675.4 ± 0.4 ų
• Cell temperature: 150.01 ± 0.1 K
• Ambient diffraction temperature: 150.01 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1857
• Residual factor for significantly intense reflections: 0.1508
• Weighted residual factors for significantly intense reflections: 0.362
• Weighted residual factors for all reflections included in the refinement: 0.3775
• Goodness-of-fit parameter for all reflections included in the refinement: 2.462
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No