Information card for entry 7152797

Structure parameters

• Formula: C76 H94 N2 O29
• Calculated formula: C76 H94 N2 O29
• SMILES: N(C(=O)COc1cc2c(OCC(=O)OCC)cc1Cc1cc(OCC(=O)OCC)c(Cc3c(OCC(=O)OCC)cc(Cc4c(OCC(=O)OCC)cc(Cc5cc(OCC(=O)OCC)c(C2)cc5OCC(=O)OCC)c(OCC(=O)OCC)c4)c(OCC(=O)OCC)c3)cc1OCC(=O)OCC)CCCN
• Title of publication: Pillar[5]arenes with an introverted amino group: a hydrogen bonding tuning effect.
• Authors of publication: Chen, Lei; Li, Zhiming; Chen, Zhenxia; Hou, Jun-Li
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 2
• Pages of publication: 248 - 251
• a: 18.958 ± 0.004 Å
• b: 21.804 ± 0.005 Å
• c: 20.21 ± 0.005 Å
• α: 90°
• β: 91.004 ± 0.004°
• γ: 90°
• Cell volume: 8353 ± 3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2456
• Residual factor for significantly intense reflections: 0.1409
• Weighted residual factors for significantly intense reflections: 0.369
• Weighted residual factors for all reflections included in the refinement: 0.4131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No