Information card for entry 1543633

Structure parameters

• Formula: C54 H36
• Calculated formula: C54 H36
• SMILES: c1ccccc1c1cc2ccccc2cc1c1ccccc1c1c(c2c(c3c(c4ccccc4)cc4ccccc4c3)cccc2)cc2c(c1)cccc2
• 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: 16.2638 ± 0.0011 Å
• b: 21.1086 ± 0.0015 Å
• c: 14.1182 ± 0.001 Å
• α: 90°
• β: 115.136 ± 0.002°
• γ: 90°
• Cell volume: 4387.9 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 2
• 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: 0.078
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1543
• Weighted residual factors for all reflections included in the refinement: 0.1701
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No