Information card for entry 1543496

Structure parameters

• Formula: C58 H56 O20
• Calculated formula: C58 H56 O20
• SMILES: O1c2ccc(Oc3c(cc(Oc4ccc(Oc5c(cc(Oc6ccc(Oc7cc(c1cc7C(=O)OCC)C(=O)OCC)cc6)c(c5)C(=O)OCC)C(=O)OCC)cc4)c(c3)C(=O)OCC)C(=O)OCC)cc2.O=C(OCC)C
• Title of publication: Functionalized O6-Corona[6]arenes: Synthesis, Structure, and Fullerene Complexation Property.
• Authors of publication: Ren, Wen-Sheng; Zhao, Liang; Wang, Mei-Xiang
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 13
• Pages of publication: 3126 - 3129
• a: 7.7437 ± 0.0016 Å
• b: 24.157 ± 0.005 Å
• c: 14.585 ± 0.003 Å
• α: 90°
• β: 91.656 ± 0.004°
• γ: 90°
• Cell volume: 2727.2 ± 1 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 3
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0923
• Residual factor for significantly intense reflections: 0.0793
• Weighted residual factors for significantly intense reflections: 0.1723
• Weighted residual factors for all reflections included in the refinement: 0.1833
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No