Information card for entry 1543636

Structure parameters

• Formula: C54 H30 F6
• Calculated formula: C54 H30 F6
• SMILES: Fc1cc2cc(c3ccccc3)c(cc2cc1F)c1ccccc1c1cc2cc(F)c(F)cc2cc1c1ccccc1c1cc2cc(F)c(F)cc2cc1c1ccccc1
• Title of publication: Sequence-defined oligo(ortho-arylene) foldamers derived from the benzannulation of ortho(arylene ethynylene)s
• Authors of publication: Lehnherr, Dan; Chen, Chen; Pedramrazi, Zahra; DeBlase, Catherine R.; Alzola, Joaquin M.; Keresztes, Ivan; Lobkovsky, Emil B.; Crommie, Michael F.; Dichtel, William R.
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 10
• Pages of publication: 6357
• a: 21.8211 ± 0.0007 Å
• b: 19.2793 ± 0.0006 Å
• c: 19.7602 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8313 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 45
• Hermann-Mauguin space group symbol: I b a 2
• Hall space group symbol: I 2 -2c
• Residual factor for all reflections: 0.0557
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.067
• Weighted residual factors for all reflections included in the refinement: 0.0743
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No