Information card for entry 4132299

Structure parameters

• Formula: C32.42 H16.73 F12 N9.39 O1.64
• Calculated formula: C32.418 H16.732 F12 N9.388 O1.642
• Title of publication: Dissecting Porosity in Molecular Crystals: Influence of Geometry, Hydrogen Bonding, and [π···π] Stacking on the Solid-State Packing of Fluorinated Aromatics.
• Authors of publication: Hashim, Mohamed I.; Le, Ha T. M.; Chen, Teng-Hao; Chen, Yu-Sheng; Daugulis, Olafs; Hsu, Chia-Wei; Jacobson, Allan J.; Kaveevivitchai, Watchareeya; Liang, Xiao; Makarenko, Tatyana; Miljanić, Ognjen Š; Popovs, Ilja; Tran, Hung Vu; Wang, Xiqu; Wu, Chia-Hua; Wu, Judy I.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 18
• Pages of publication: 6014 - 6026
• a: 19.161 ± 0.0007 Å
• b: 34.1885 ± 0.0015 Å
• c: 7.1304 ± 0.0004 Å
• α: 90°
• β: 110.374 ± 0.003°
• γ: 90°
• Cell volume: 4378.8 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0904
• Residual factor for significantly intense reflections: 0.0745
• Weighted residual factors for significantly intense reflections: 0.2359
• Weighted residual factors for all reflections included in the refinement: 0.2558
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No