Information card for entry 7151660

Structure parameters

• Formula: C96 H96 N16 O24
• Calculated formula: C96 H96 N16 O24
• SMILES: O(c1c2cc(c(OCCNc3ccccc3N(=O)=O)c1)C(c1cc(C(c3c(OCCNc4ccccc4N(=O)=O)cc(OCCNc4ccccc4N(=O)=O)c(C(c4cc(C2C)c(OCCNc2ccccc2N(=O)=O)cc4OCCNc2ccccc2N(=O)=O)C)c3)C)c(OCCNc2ccccc2N(=O)=O)cc1OCCNc1ccccc1N(=O)=O)C)CCNc1ccccc1N(=O)=O
• Title of publication: Conformational polymorphism and amphiphilic properties of resorcinarene octapodands.
• Authors of publication: Helttunen, Kaisa; Nauha, Elisa; Kurronen, Anni; Shahgaldian, Patrick; Nissinen, Maija
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 3
• Pages of publication: 906 - 914
• a: 12.27 ± 0.0003 Å
• b: 19.6334 ± 0.0007 Å
• c: 20.4221 ± 0.0006 Å
• α: 75.23 ± 0.002°
• β: 72.675 ± 0.002°
• γ: 75.364 ± 0.0014°
• Cell volume: 4457.3 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.1053
• Residual factor for significantly intense reflections: 0.0748
• Weighted residual factors for significantly intense reflections: 0.2233
• Weighted residual factors for all reflections included in the refinement: 0.2492
• Goodness-of-fit parameter for all reflections included in the refinement: 1.392
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No