Information card for entry 1564617

Structure parameters

• Formula: C135 H110.5 B2 Cl8 F8 N10 O6 Pd
• Calculated formula: C135 H110.5 B2 Cl8 F8 N10 O6 Pd
• Title of publication: Self-Assembly of a Water-Soluble Endohedrally Functionalized Coordination Cage Including Polar Guests
• Authors of publication: Sun, Qingqing; Escobar, Luis; de Jong, Jorn; Ballester, Pablo
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 13.0137 ± 0.0002 Å
• b: 27.1723 ± 0.0005 Å
• c: 34.8441 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 12321.3 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1069
• Residual factor for significantly intense reflections: 0.0645
• Weighted residual factors for significantly intense reflections: 0.1593
• Weighted residual factors for all reflections included in the refinement: 0.1793
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No