Information card for entry 7221703

Structure parameters

• Formula: C34 H40 N2 O8
• Calculated formula: C34 H40 N2 O8
• SMILES: c1(C(=O)O)ccc(cc1)C(=O)O.c12c(cccc2)OCCN(CCOc2c(cccc2)OCCN(CCO1)CC=C)CC=C
• 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: 31.022 ± 0.006 Å
• b: 5.8603 ± 0.0015 Å
• c: 19.725 ± 0.004 Å
• α: 90°
• β: 118.646 ± 0.006°
• γ: 90°
• Cell volume: 3147 ± 1.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1144
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1244
• Weighted residual factors for all reflections included in the refinement: 0.1816
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No