Information card for entry 4034306

Structure parameters

• Formula: C92 H92 O28
• Calculated formula: C92 H92 O28
• SMILES: C123CC4(CC(C1)CC(C4)C2)c1cc(OCC(=O)OC)c(c(OCC(=O)OC)c1)Oc1ccc(c2ccc(Oc4c(OCC(=O)OC)cc(C56CC7(CC(C5)CC(C7)C6)c5cc(OCC(=O)OC)c(c(c5)OCC(=O)OC)Oc5ccc(c6ccc(Oc7c(OCC(=O)OC)cc3cc7OCC(=O)OC)cc6)cc5)cc4OCC(=O)OC)cc2)cc1
• Title of publication: Hollow and Solid Spheres Assembled from Functionalized Macrocycles Containing Adamantane.
• Authors of publication: Tominaga, Masahide; Kunitomi, Nobuto; Ohara, Kazuaki; Kawahata, Masatoshi; Itoh, Tsutomu; Katagiri, Kosuke; Yamaguchi, Kentaro
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 9
• Pages of publication: 5109 - 5117
• a: 10.6042 ± 0.0003 Å
• b: 12.9313 ± 0.0004 Å
• c: 16.115 ± 0.0006 Å
• α: 111.178 ± 0.0019°
• β: 90.073 ± 0.003°
• γ: 95.912 ± 0.002°
• Cell volume: 2047.82 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1268
• Residual factor for significantly intense reflections: 0.0823
• Weighted residual factors for significantly intense reflections: 0.237
• Weighted residual factors for all reflections included in the refinement: 0.3006
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No