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Information card for entry 4108438
Preview
Coordinates | 4108438.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C58 H60 Br2 Cl2 N8 O12 |
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Calculated formula | C58 H60 Br2 Cl2 N8 O12 |
SMILES | ClCCl.CC(COc1cc(nc2c(NC(=O)c3nc4c(c(OCC(C)C)c3)cccc4NC(=O)c3nc4c(cccc4N(=O)=O)c(OCC(C)C)c3)ccc(Br)c12)C(=O)Nc1c2nc(C(=O)OC)cc(OCC(C)C)c2c(Br)cc1)C.O |
Title of publication | Remote Substituent Effects and Regioselective Enhancement of Electrophilic Substitutions in Helical Aromatic Oligoamides |
Authors of publication | Kolupula Srinivas; Brice Kauffmann; Christel Dolain; Jean-Michel Léger; Léon Ghosez; Ivan Huc |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2008 |
Journal volume | 130 |
Pages of publication | 13210 - 13211 |
a | 10.418 ± 0.003 Å |
b | 16.302 ± 0.004 Å |
c | 18.637 ± 0.005 Å |
α | 90.438 ± 0.017° |
β | 99.948 ± 0.018° |
γ | 102.15 ± 0.018° |
Cell volume | 3044.6 ± 1.4 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.1999 |
Residual factor for significantly intense reflections | 0.1238 |
Weighted residual factors for significantly intense reflections | 0.3237 |
Weighted residual factors for all reflections included in the refinement | 0.3626 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.084 |
Diffraction radiation wavelength | 1.5418 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4108438.html
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Users of the data should acknowledge the original authors of the
structural data.