Information card for entry 7151664

Structure parameters

• Formula: C100 H104 N16 O24
• Calculated formula: C100 H104 N16 O24
• SMILES: O(c1c2cc(c(OCCNc3ccccc3N(=O)=O)c1)C(c1cc(C(c3cc(C(c4cc(C2CC)c(OCCNc2ccccc2N(=O)=O)cc4OCCNc2ccccc2N(=O)=O)CC)c(OCCNc2ccccc2N(=O)=O)cc3OCCNc2ccccc2N(=O)=O)CC)c(OCCNc2ccccc2N(=O)=O)cc1OCCNc1ccccc1N(=O)=O)CC)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: 11.9965 ± 0.0003 Å
• b: 20.2594 ± 0.0005 Å
• c: 22.8564 ± 0.0005 Å
• α: 114.695 ± 0.001°
• β: 96.967 ± 0.0009°
• γ: 99.77 ± 0.002°
• Cell volume: 4857.9 ± 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: 0.1175
• Residual factor for significantly intense reflections: 0.0675
• Weighted residual factors for significantly intense reflections: 0.1598
• Weighted residual factors for all reflections included in the refinement: 0.1812
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No