Information card for entry 7154191

Structure parameters

• Formula: C48 H87 N9 O24.5 S3
• Calculated formula: C48 H87 N9 O24.33 S3
• Title of publication: Sulfate recognition by a hexaaza cryptand receptor.
• Authors of publication: Mateus, Pedro; Delgado, Rita; André, Vânia; Teresa Duarte, M.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 3
• Pages of publication: 834 - 842
• a: 14.6 ± 0.003 Å
• b: 15.398 ± 0.003 Å
• c: 15.703 ± 0.004 Å
• α: 99.409 ± 0.01°
• β: 90.878 ± 0.012°
• γ: 117.283 ± 0.009°
• Cell volume: 3078.8 ± 1.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0781
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.1799
• Weighted residual factors for all reflections included in the refinement: 0.1968
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No