Information card for entry 7133946

Structure parameters

• Formula: C350.54 H326.54 Cl45 N24
• Calculated formula: C350.536 H326.544 Cl45 N24
• Title of publication: Fluorinated vs. non-fluorinated tetrahedral Tri4Tri4 porous organic cages for H2, CO2, and CH4 adsorption
• Authors of publication: David, Tim; Oestreich, Robert; Pausch, Tobias; Wada, Yuki; Kunde, Tom; Kawano, Masaki; Janiak, Christoph; Schmidt, Bernd M.
• Journal of publication: Chemical Communications
• Year of publication: 2024
• a: 35.2652 ± 0.0008 Å
• b: 35.2652 ± 0.0008 Å
• c: 35.2652 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 43857 ± 1.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 219
• Hermann-Mauguin space group symbol: F -4 3 c
• Hall space group symbol: F -4a 2 3
• Residual factor for all reflections: 0.142
• Residual factor for significantly intense reflections: 0.1258
• Weighted residual factors for significantly intense reflections: 0.3244
• Weighted residual factors for all reflections included in the refinement: 0.3455
• Goodness-of-fit parameter for all reflections included in the refinement: 1.334
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No