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Information card for entry 4028499
Preview
Coordinates | 4028499.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | (E)-diethyl 2,2'-(2-(3,3-diisopropyltriaz-1-en-1-yl)-5-iodo- 1,3-phenylene)bis(2,2-difluoroacetate) |
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Formula | C20 H26 F4 I N3 O4 |
Calculated formula | C20 H26 F4 I N3 O4 |
SMILES | c1(C(F)(F)C(=O)OCC)c(/N=N/N(C(C)C)C(C)C)c(C(F)(F)C(=O)OCC)cc(I)c1 |
Title of publication | ortho-Perfluoroalkylation and Ethoxycarbonyldifluoromethylation of Aromatic Triazenes |
Authors of publication | Andreas Hafner; Angela Bihlmeier; Martin Nieger; Wim Klopper; Stefan Bräse |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2013 |
Journal volume | 78 |
Pages of publication | 7938 - 7948 |
a | 36.8738 ± 0.0028 Å |
b | 7.8936 ± 0.0006 Å |
c | 17.0218 ± 0.0013 Å |
α | 90° |
β | 102.531 ± 0.001° |
γ | 90° |
Cell volume | 4836.5 ± 0.6 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 2 K |
Number of distinct elements | 6 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0588 |
Residual factor for significantly intense reflections | 0.043 |
Weighted residual factors for significantly intense reflections | 0.0802 |
Weighted residual factors for all reflections included in the refinement | 0.0855 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.079 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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Users of the data should acknowledge the original authors of the
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