Information card for entry 4107957

Structure parameters

• Common name: Na*2CB4*H2O*7TFA
• Chemical name: Na*2CB4*H2O*7TFA
• Formula: C58 H56 F21 N32 Na O31
• Calculated formula: C52 H48 F12 N32 Na O25
• SMILES: C(=O)(C(F)(F)F)[O-].C12C3N(C(=O)N1)CN1C4C5N(C1=O)CN1C(=O)N6CN7C(=O)NC8C7N(C(N8)=O)CN7C6C1N1CN5C(N4CN3C(N2)=O)=[O][Na]2([OH2])([OH2])([O]=C71)[O]=C1N3C4C5N1CN1C(NC6C1N(C(=O)N6)CN5C(=O)N4CN1C(=O)N4CN5C(=O)NC6C5N(C(N6)=O)CN5C4C1N(C5=[O]2)C3)=O.C(=O)(C(F)(F)F)[O-].C(=O)(C(F)(F)F)[O-].C(=O)(C(F)(F)F)[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: 18.6306 ± 0.0008 Å
• b: 18.6306 ± 0.0008 Å
• c: 15.2173 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5281.9 ± 0.5 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 2 K
• Number of distinct elements: 6
• Space group number: 84
• Hermann-Mauguin space group symbol: P 42/m
• Hall space group symbol: -P 4c
• Residual factor for all reflections: 0.0898
• Residual factor for significantly intense reflections: 0.0779
• Weighted residual factors for significantly intense reflections: 0.1813
• Weighted residual factors for all reflections included in the refinement: 0.1867
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No