Information card for entry 4034307

Structure parameters

• Formula: C98 H95 N3 O34
• Calculated formula: C98 H95 N3 O34
• SMILES: C123CC4(CC(C1)CC(C4)C2)c1cc(c(c(c1)OCC(=O)OC)Oc1ccc(cc1)c1ccc(cc1)Oc1c(cc(C24CC5(CC(C2)CC(C5)C4)c2cc(c(c(c2)OCC(=O)OC)Oc2ccc(c4ccc(cc4)Oc4c(cc3cc4OCC(=O)OC)OCC(=O)OC)cc2)OCC(=O)OC)cc1OCC(=O)OC)OCC(=O)OC)OCC(=O)OC.c1(cc(cc(c1)N(=O)=O)N(=O)=O)N(=O)=O
• 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: 9.8426 ± 0.0004 Å
• b: 20.6842 ± 0.0007 Å
• c: 24.5207 ± 0.0009 Å
• α: 113.198 ± 0.002°
• β: 97.551 ± 0.002°
• γ: 90.007 ± 0.002°
• Cell volume: 4541.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1152
• Residual factor for significantly intense reflections: 0.0847
• Weighted residual factors for significantly intense reflections: 0.2389
• Weighted residual factors for all reflections included in the refinement: 0.269
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No