Information card for entry 7133945

Structure parameters

• Formula: C725.6 H557.62 Cl88.8 F192 N48 O24
• Calculated formula: C725.605 H557.619 Cl88.8 F192 N48 O24.0048
• 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: 35.673 ± 0.0004 Å
• b: 35.673 ± 0.0004 Å
• c: 35.673 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 45396.1 ± 0.9 ų
• Cell temperature: 101 ± 2 K
• Ambient diffraction temperature: 101 ± 2 K
• Number of distinct elements: 6
• Space group number: 203
• Hermann-Mauguin space group symbol: F d -3 :2
• Hall space group symbol: -F 2uv 2vw 3
• Residual factor for all reflections: 0.1417
• Residual factor for significantly intense reflections: 0.1199
• Weighted residual factors for significantly intense reflections: 0.3399
• Weighted residual factors for all reflections included in the refinement: 0.3703
• Goodness-of-fit parameter for all reflections included in the refinement: 1.436
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No