Information card for entry 1544161

Structure parameters

• Formula: C29 H28 F4 I N3 O
• Calculated formula: C29 H28 F4 I N3 O
• SMILES: Ic1n(nnc1c1cc(cc(c1)C(C)(C)C)C(C)(C)C)c1c(F)c(F)c(c(F)c1F)c1ccc(OC)cc1
• 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: 25.213 ± 0.007 Å
• b: 13.978 ± 0.003 Å
• c: 27.637 ± 0.007 Å
• α: 90°
• β: 112.879 ± 0.004°
• γ: 90°
• Cell volume: 8974 ± 4 ų
• Cell temperature: 125 K
• Ambient diffraction temperature: 125 K
• Number of distinct elements: 6
• 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: 0.1938
• Residual factor for significantly intense reflections: 0.1077
• Weighted residual factors for significantly intense reflections: 0.2707
• Weighted residual factors for all reflections included in the refinement: 0.3145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No