Information card for entry 7107466

Structure parameters

• Formula: C36 H82 N24 Na4 O44 S2
• Calculated formula: C36 H76 N24 Na4 O41 S2
• SMILES: S(=O)(=O)([O-])[O-].[Na]12([O]=C3N4CN5C(=[O]1)N1CN6C(=O)N7CN8C(=O)N9CN%10C%11=[O][Na]([O]=C%12N%13CN%11C%11N%14C%15=[O][Na]%16([OH2][Na]%17([O]=C%18N(CN%19C(=O)N%20C(N3CN%12C3N(C(=O)N(C%14)C%133)C%20)C4%19O)C5C1N%18CN1C(=[O]%17)N(CN3C(=[O]%16)N(CN%15C%10%11)C9C83)C7C61)([OH2])[OH2])([OH2])[OH2])([OH2]2)([OH2])[OH2])([OH2])[OH2].O.O.O.O.O.S(=O)(=O)([O-])[O-].O.O.O.O.O
• Title of publication: Monofunctionalised cucurbit[6]uril synthesis using imidazolium host-guest complexation
• Authors of publication: Nan Zhao; Gareth O. Lloyd; Oren A. Scherman
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 3070
• a: 12.5406 ± 0.0002 Å
• b: 14.3352 ± 0.0003 Å
• c: 19.3242 ± 0.0005 Å
• α: 90°
• β: 102.983 ± 0.001°
• γ: 90°
• Cell volume: 3385.14 ± 0.13 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1128
• Residual factor for significantly intense reflections: 0.0908
• Weighted residual factors for significantly intense reflections: 0.2671
• Weighted residual factors for all reflections included in the refinement: 0.2815
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No