Information card for entry 4132296

Structure parameters

• Formula: C30 H26 F8 N4 O2
• Calculated formula: C30 H26 F8 N4 O2
• SMILES: OC.c1(C)c(c2c(c(c(c3c[nH]nc3)c(c2F)F)F)F)c(c(c(c2c(c(c(c3c[nH]nc3)c(c2F)F)F)F)c1C)C)C.OC
• 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: 8.671 ± 0.0004 Å
• b: 8.9923 ± 0.0004 Å
• c: 9.2524 ± 0.0003 Å
• α: 93.693 ± 0.003°
• β: 100.002 ± 0.003°
• γ: 106.443 ± 0.004°
• Cell volume: 676.46 ± 0.05 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0541
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for all reflections included in the refinement: 0.1385
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No