Information card for entry 1546208

Structure parameters

• Formula: C66 H70 I2 N36 O16
• Calculated formula: C66 H70 I2 N36 O16
• SMILES: [I-].[I-].O=C1N2C3N4C(=O)N5C3N1CN1C(=O)N3C6N(C(=O)N(C5)C16)CN1C(=O)N5C6N(C(=O)N(C3)C16)CN1C(=O)N3C6N(C(=O)N(C5)C16)CN1C(=O)N5C6N(C(=O)N(C3)C16)CN1C(=O)N3C6N(C(=O)N(C5)C16)CN1C(=O)N5C6N(C(=O)N(C3)C16)CN1C(=O)N(C3N(C(=O)N(C5)C13)C4)C2.n1(C)c[n+](cc1)CC12C3C4C2C2C1C3C42C[n+]1cn(C)cc1
• Title of publication: Cubane Arrives on the Cucurbituril Scene.
• Authors of publication: Jelínková, Kristýna; Surmová, Heda; Matelová, Alena; Rouchal, Michal; Prucková, Zdeňka; Dastychová, Lenka; Nečas, Marek; Vícha, Robert
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 10
• Pages of publication: 2698 - 2701
• a: 28.8798 ± 0.0002 Å
• b: 28.8798 ± 0.0002 Å
• c: 25.2097 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 18209 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0474
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0876
• Weighted residual factors for all reflections included in the refinement: 0.0935
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No