Information card for entry 4118492

Structure parameters

• Common name: Me2CB7*DAA*I2.nH2O
• Chemical name: Me2CB7*DAA*I2.nH2O
• Formula: C52 H80 I2 N30 O25
• Calculated formula: C51.992 H59.986 I0.5 N29.998 O15
• Title of publication: Synthesis and Self-Assembly Processes of Monofunctionalized Cucurbit[7]uril
• Authors of publication: Brittany Vinciguerra; Liping Cao; Joe R. Cannon; Peter Y. Zavalij; Catherine Fenselau; Lyle Isaacs
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 13133 - 13140
• a: 23.75 ± 0.004 Å
• b: 49.017 ± 0.008 Å
• c: 13.018 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 15155 ± 4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.089
• Residual factor for significantly intense reflections: 0.0762
• Weighted residual factors for significantly intense reflections: 0.1708
• Weighted residual factors for all reflections included in the refinement: 0.1767
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No