Information card for entry 7221706

Structure parameters

• Formula: C58 H102 N2 O27
• Calculated formula: C58 H102 N2 O27
• 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: 12.9024 ± 0.0013 Å
• b: 12.9804 ± 0.0016 Å
• c: 31.537 ± 0.004 Å
• α: 82.392 ± 0.004°
• β: 85.834 ± 0.004°
• γ: 68.262 ± 0.004°
• Cell volume: 4861.4 ± 1 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: 0.217
• Residual factor for significantly intense reflections: 0.0872
• Weighted residual factors for significantly intense reflections: 0.1376
• Weighted residual factors for all reflections included in the refinement: 0.1778
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No