Information card for entry 4125668

Structure parameters

• Chemical name: CB
• Formula: C55 H110.5 I N29 O36.25
• Calculated formula: C55 H66 I0.763 N29 O14
• Title of publication: Unraveling the Structure-Affinity Relationship between Cucurbit[n]urils (n = 7, 8) and Cationic Diamondoids.
• Authors of publication: Sigwalt, David; Šekutor, Marina; Cao, Liping; Zavalij, Peter Y.; Hostaš, Jiří; Ajani, Haresh; Hobza, Pavel; Mlinarić-Majerski, Kata; Glaser, Robert; Isaacs, Lyle
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 8
• Pages of publication: 3249 - 3258
• a: 35.943 ± 0.012 Å
• b: 13.474 ± 0.005 Å
• c: 33.885 ± 0.012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 16410 ± 10 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0845
• Residual factor for significantly intense reflections: 0.0696
• Weighted residual factors for significantly intense reflections: 0.1558
• Weighted residual factors for all reflections included in the refinement: 0.1633
• 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: Yes
• Has Fobs: No