Information card for entry 1549140

Structure parameters

• Chemical name: 7,7'-((ethane-1,2-diylbis(oxy))bis(ethane-2,1-diyl))bis(2-phenylbenzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetraone) and pyrene
• Formula: C65 H42 F6 N4 O11
• Calculated formula: C65 H42 F6 N4 O11
• SMILES: FC(F)(F)C(O)C(F)(F)F.O=C1N(c2ccccc2)C(=O)c2c3c1ccc1c3c(cc2)C(=O)N(C1=O)CCOCCOCCN1C(=O)c2c3c(C1=O)ccc1c3c(cc2)C(=O)N(C1=O)c1ccccc1.c1cc2ccc3cccc4c3c2c(c1)cc4
• Title of publication: Elements of fractal geometry in the ¹H NMR spectrum of a copolymer intercalation-complex: identification of the underlying Cantor set.
• Authors of publication: Shaw, John S.; Vaiyapuri, Rajendran; Parker, Matthew P.; Murray, Claire A.; Lim, Kate J. C.; Pan, Cong; Knappert, Marcus; Cardin, Christine J.; Greenland, Barnaby W.; Grau-Crespo, Ricardo; Colquhoun, Howard M.
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 17
• Pages of publication: 4052 - 4061
• a: 10.6269 ± 0.0003 Å
• b: 14.921 ± 0.0005 Å
• c: 17.4851 ± 0.0007 Å
• α: 108.065 ± 0.003°
• β: 102.085 ± 0.003°
• γ: 91.766 ± 0.002°
• Cell volume: 2563.72 ± 0.16 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: 0.0616
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for all reflections: 0.0999
• Weighted residual factors for significantly intense reflections: 0.0927
• Weighted residual factors for all reflections included in the refinement: 0.0999
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9721
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No