Information card for entry 4107958

Structure parameters

• Common name: [CB5<0.85TFA]*4.6TFA*4H2O
• Chemical name: Semi-circle CB5 trifluoroacetic acid hydrate, CB5*5.45TFA*4H2O
• Formula: C38.9 H38 F16.35 N20 O24.9
• Calculated formula: C29.7 H30 F2.55 N20 O11.7
• Title of publication: Cucurbit[n]uril Formation Proceeds by Step-Growth Cyclo-oligomerization
• Authors of publication: Wei-Hao Huang; Peter Y. Zavalij; Lyle Isaacs
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 8446 - 8454
• a: 11.662 ± 0.004 Å
• b: 33.042 ± 0.011 Å
• c: 14.952 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5762 ± 3 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 2 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.1051
• Residual factor for significantly intense reflections: 0.0854
• Weighted residual factors for significantly intense reflections: 0.1724
• Weighted residual factors for all reflections included in the refinement: 0.1791
• 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