Information card for entry 1544160

Structure parameters

• Formula: C37 H42 F4 I N5 O
• Calculated formula: C37 H42 F4 I N5 O
• SMILES: Ic1n(nnc1c1cc(cc(c1)C(C)(C)C)C(C)(C)C)c1c(F)c(F)c(c(F)c1F)c1ccc([O-])cc1.[NH+]1CCCN2CCCCCC=12
• Title of publication: pH controlled assembly of a self-complementary halogen-bonded dimer
• Authors of publication: Maugeri, Leonardo; Jamieson, Ellen M. G.; Cordes, David B.; Slawin, Alexandra M. Z.; Philp, Douglas
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• Journal volume: 8
• Journal issue: 2
• Pages of publication: 938
• a: 20.258 ± 0.003 Å
• b: 13.9884 ± 0.0013 Å
• c: 26.734 ± 0.004 Å
• α: 90°
• β: 103.187 ± 0.01°
• γ: 90°
• Cell volume: 7376 ± 1.7 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0695
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0761
• Weighted residual factors for all reflections included in the refinement: 0.0882
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No