Information card for entry 4034308

Structure parameters

• Formula: C82 H82 Cl18 O12
• Calculated formula: C82 H82 Cl18 O12
• SMILES: O1c2c(OC)cc(C34CC5(c6cc(OC)c(c(OC)c6)Oc6ccc(c7ccc(Oc8c(OC)cc(C9%10CC%11(CC(C9)CC(C%10)C%11)c9cc(c(Oc%10ccc(c%11ccc1cc%11)cc%10)c(OC)c9)OC)cc8OC)cc7)cc6)CC(C3)CC(C4)C5)cc2OC.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• 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: 10.7288 ± 0.0019 Å
• b: 13.24 ± 0.002 Å
• c: 16.153 ± 0.003 Å
• α: 69.581 ± 0.002°
• β: 85.99 ± 0.002°
• γ: 83.114 ± 0.002°
• Cell volume: 2133.9 ± 0.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.1037
• Residual factor for significantly intense reflections: 0.0943
• Weighted residual factors for significantly intense reflections: 0.2877
• Weighted residual factors for all reflections included in the refinement: 0.296
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No