Information card for entry 1545976

Structure parameters

• Formula: C60 H64 I2 N32 O14
• Calculated formula: C60 H64 I1.9995 N32 O14
• 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: 17.0396 ± 0.0003 Å
• b: 27.7804 ± 0.0006 Å
• c: 34.0065 ± 0.0006 Å
• α: 90°
• β: 90.253 ± 0.002°
• γ: 90°
• Cell volume: 16097.4 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1387
• Residual factor for significantly intense reflections: 0.101
• Weighted residual factors for significantly intense reflections: 0.2914
• Weighted residual factors for all reflections included in the refinement: 0.3243
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No