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Information card for entry 1544158
Preview
Coordinates | 1544158.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C34 H33 F4 I N4 O |
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Calculated formula | C34 H33 F4 I N4 O |
SMILES | Ic1n(nnc1c1cc(cc(c1)C(C)(C)C)C(C)(C)C)c1c(F)c(F)c(N2C=CC(=O)C=C2)c(F)c1F.Cc1ccccc1 |
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 | 12.469 ± 0.003 Å |
b | 17.723 ± 0.004 Å |
c | 15.596 ± 0.004 Å |
α | 90° |
β | 112.991 ± 0.004° |
γ | 90° |
Cell volume | 3172.8 ± 1.3 Å3 |
Cell temperature | 93 K |
Ambient diffraction temperature | 93 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 | 0.0589 |
Residual factor for significantly intense reflections | 0.0507 |
Weighted residual factors for significantly intense reflections | 0.1227 |
Weighted residual factors for all reflections included in the refinement | 0.1254 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.954 |
Diffraction radiation wavelength | 0.71075 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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