Information card for entry 4125670

Structure parameters

• Chemical name: CB8
• Formula: C66 H138 I2 N34 O45
• Calculated formula: C66 H80 I2 N34 O16
• 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: 14.128 ± 0.004 Å
• b: 15.305 ± 0.004 Å
• c: 22.851 ± 0.006 Å
• α: 78.395 ± 0.003°
• β: 82.588 ± 0.003°
• γ: 77.521 ± 0.003°
• Cell volume: 4707 ± 2 ų
• Cell temperature: 195 ± 2 K
• Ambient diffraction temperature: 195 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1448
• Residual factor for significantly intense reflections: 0.1136
• Weighted residual factors for significantly intense reflections: 0.2294
• Weighted residual factors for all reflections included in the refinement: 0.24
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No