Information card for entry 1515945

Structure parameters

• Formula: C74 H39 F6 N3 O8
• Calculated formula: C74 H39 F6 N3 O8
• SMILES: c1(ccccc1C(=O)Oc1c2ccc3cccc4c3c2c(cc4)cc1)Nc1ccccc1C(=O)Oc1ccc2c3c4c(cc2)cccc4ccc13.C(F)(F)(F)c1cccc(c1)N1C(=O)c2ccc3C(=O)N(C(=O)c4c3c2c(C1=O)cc4)c1cccc(C(F)(F)F)c1
• Title of publication: Recognition of sequence-information in synthetic copolymer chains by a conformationally-constrained tweezer molecule
• Authors of publication: Colquhoun, Howard M.; Zhu, Zhixue; Cardin, Christine J.; Drew, Michael G. B.; Gan, Yu
• Journal of publication: Faraday Discussions
• Year of publication: 2009
• Journal volume: 143
• Pages of publication: 205
• a: 10.7436 ± 0.0005 Å
• b: 15.0043 ± 0.0009 Å
• c: 25.7202 ± 0.0012 Å
• α: 81.728 ± 0.004°
• β: 89.451 ± 0.004°
• γ: 73.073 ± 0.005°
• Cell volume: 3922.9 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.1466
• Residual factor for significantly intense reflections: 0.1199
• Weighted residual factors for significantly intense reflections: 0.3306
• Weighted residual factors for all reflections included in the refinement: 0.353
• Goodness-of-fit parameter for all reflections included in the refinement: 1.28
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No