Information card for entry 1558665

Structure parameters

• Formula: C54 H65 N6 O5
• Calculated formula: C54 H65 N6 O5
• Title of publication: Capture and displacement-based release of the bicarbonate anion by calix[4]pyrroles with small rigid straps
• Authors of publication: Heo, Nam Jung; Sessler, Jonathan L.; Ko, Byoung Joon; Kim, Sung Kuk; Yang, Ju Ho; Lynch, Vincent
• Journal of publication: Chemical Science
• Year of publication: 2020
• a: 15.3125 ± 0.0002 Å
• b: 15.3125 ± 0.0002 Å
• c: 23.868 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5596.39 ± 0.14 ų
• Cell temperature: 100.01 ± 0.11 K
• Ambient diffraction temperature: 100.01 ± 0.11 K
• Number of distinct elements: 4
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.0891
• Residual factor for significantly intense reflections: 0.0802
• Weighted residual factors for significantly intense reflections: 0.2419
• Weighted residual factors for all reflections included in the refinement: 0.2557
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No