Information card for entry 7129195

Structure parameters

• Chemical name: macro1
• Formula: C103 H148 F6 N7 O25 P
• Calculated formula: C103 H148 F6 N7 O25 P
• Title of publication: Stable pseudo[3]rotaxanes with strong positive binding cooperativity based on shape-persistent aromatic oligoamide macrocycles.
• Authors of publication: Sobiech, Thomas A.; Zhong, Yulong; Sánchez B, Laura S; Kauffmann, Brice; McGrath, Jillian K.; Scalzo, Christina; Miller, Daniel P.; Huc, Ivan; Zurek, Eva; Ferrand, Yann; Gong, Bing
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 88
• Pages of publication: 11645 - 11648
• a: 15.5642 ± 0.0002 Å
• b: 21.6386 ± 0.0003 Å
• c: 30.8946 ± 0.0003 Å
• α: 90°
• β: 90.903 ± 0.001°
• γ: 90°
• Cell volume: 10403.6 ± 0.2 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 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: 0.1575
• Residual factor for significantly intense reflections: 0.1334
• Weighted residual factors for significantly intense reflections: 0.4125
• Weighted residual factors for all reflections included in the refinement: 0.4392
• Goodness-of-fit parameter for all reflections included in the refinement: 1.917
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No