Information card for entry 1504078

Structure parameters

• Formula: C26.52 H48.95 N8.26 O13.48 S
• Calculated formula: C26.527 H48.948 N8.264 O13.474 S
• Title of publication: The influence of amine functionalities on anion binding in polyamide-containing macrocycles.
• Authors of publication: Kang, Sung Ok; Day, Victor W.; Bowman-James, Kristin
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 16
• Pages of publication: 3654 - 3657
• a: 21.0704 ± 0.0018 Å
• b: 8.8723 ± 0.0008 Å
• c: 20.4017 ± 0.0018 Å
• α: 90°
• β: 121.08 ± 0.002°
• γ: 90°
• Cell volume: 3266.5 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0822
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1266
• Weighted residual factors for all reflections included in the refinement: 0.1392
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No