Information card for entry 4107956

Structure parameters

• Common name: CB2.5CF3COOH
• Chemical name: CB2.5CF3COOH
• Formula: C20 H17 F15 N8 O14
• Calculated formula: C20.002 H17 F15.003 N8 O14.002
• SMILES: O=C1NC2NC(=O)N3C2N1CN1C(=O)NC2NC(=O)N(C3)C12.C(F)(F)(F)C(=O)O.C(F)(F)(F)C(=O)O.C(F)(F)(F)C(=O)O.C(F)(F)(F)C(=O)O.C(F)(F)(F)C(=O)O
• 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: 8.8769 ± 0.0003 Å
• b: 12.8191 ± 0.0004 Å
• c: 29.5359 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3361 ± 0.19 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0458
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.078
• Weighted residual factors for all reflections included in the refinement: 0.0816
• 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