Information card for entry 1543639

Structure parameters

• Formula: C38.5 H22.5 Cl5.5
• Calculated formula: C38.5 H22.5 Cl5.5
• SMILES: Clc1cc2cc(c3ccccc3)c(cc2cc1Cl)c1ccccc1c1cc2cc(Cl)c(Cl)cc2cc1c1ccccc1.C(Cl)(Cl)Cl
• 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: 20.7464 ± 0.0008 Å
• b: 13.0281 ± 0.0005 Å
• c: 24.8595 ± 0.0011 Å
• α: 90°
• β: 107.709 ± 0.002°
• γ: 90°
• Cell volume: 6400.8 ± 0.5 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0966
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1286
• Weighted residual factors for all reflections included in the refinement: 0.155
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No