Information card for entry 4107959

Structure parameters

• Common name: CB6 hydrate
• Chemical name: CB6 hydrate
• Formula: C34 H60 Cl2 N24 O23
• Calculated formula: C34 H36 N24 O12
• SMILES: N1C2NC(=O)N3C2N(C1=O)CN1C2N(C3)C(=O)N3C2N(C1=O)CN1C2N(C3)C(=O)N3C2N(C1=O)CN1C2N(C3)C(=O)N3C2N(C1=O)CN1C2N(C3)C(=O)N3C2N(C1=O)CN1C2N(C3)C(=O)NC2NC1=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: 24.119 ± 0.002 Å
• b: 12.8676 ± 0.0013 Å
• c: 31.795 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9867.7 ± 1.6 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0926
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.1146
• Weighted residual factors for all reflections included in the refinement: 0.125
• 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: No
• Has Fobs: No