Information card for entry 7113022

Structure parameters

• Formula: C26 H56 N6 O16 S3
• Calculated formula: C26 H56 N6 O16 S3
• SMILES: [NH+]1(CC[NH2+]Cc2ccc(cc2)C[NH2+]CC[NH+](CC[NH2+]Cc2ccc(cc2)C[NH2+]CC1)C)C.S(=O)(=O)([O-])[O-].S(=O)(=O)([O-])[O-].S(=O)(=O)([O-])[O-].O.O.O.O
• Title of publication: Encapsulation and selective recognition of sulfate anion in an azamacrocycle in water.
• Authors of publication: Mendy, John S.; Pilate, Marcy L.; Horne, Toyketa; Day, Victor W.; Hossain, Md Alamgir
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 33
• Pages of publication: 6084 - 6086
• a: 12.283 ± 0.002 Å
• b: 12.289 ± 0.002 Å
• c: 13.315 ± 0.003 Å
• α: 105.301 ± 0.003°
• β: 99.994 ± 0.003°
• γ: 103.542 ± 0.003°
• Cell volume: 1824.4 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0462
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.11
• Weighted residual factors for all reflections included in the refinement: 0.113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No