Information card for entry 7221704

Structure parameters

• Formula: C28 H42 N2 O4
• Calculated formula: C28 H42 N2 O4
• SMILES: c12ccccc2OCCN(CCOc2c(OCCN(CCO1)CCCC)cccc2)CCCC
• Title of publication: Exocyclic self-assembly behaviors of carboxylic acid and lariat ether macrocyclic hosts: regulation by pendent arm
• Authors of publication: Gong, Shuling; Guo, Rong; Wang, Wei; Yang, Weiping; Chen, Yuanyin
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 16.114 ± 0.0018 Å
• b: 4.7953 ± 0.0005 Å
• c: 17.101 ± 0.002 Å
• α: 90°
• β: 97.747 ± 0.004°
• γ: 90°
• Cell volume: 1309.4 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1226
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.1144
• Weighted residual factors for all reflections included in the refinement: 0.1406
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No