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Information card for entry 4028075
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Coordinates | 4028075.cif |
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Original paper (by DOI) | HTML |
Formula | C28 H25 I N6 O2 |
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Calculated formula | C28 H25 I N6 O2 |
SMILES | [I-].O=N(=O)c1ccc(N(N=Nc2n(c3c([n+]2Cc2ccccc2)cccc3)Cc2ccccc2)C)cc1 |
Title of publication | Push-Pull Triazenes Derived from 1-(Benzylideneamino)- and 1-(Sulfonimido)-azolylidenes |
Authors of publication | Davit Jishkariani; C. Dennis Hall; Aydin Demircan; Blake J. Tomlin; Peter J. Steel; Alan R. Katritzky |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2013 |
Journal volume | 78 |
Pages of publication | 3349 - 3354 |
a | 7.65041 ± 0.00017 Å |
b | 14.0243 ± 0.0003 Å |
c | 24.1551 ± 0.0006 Å |
α | 90° |
β | 91.567 ± 0.002° |
γ | 90° |
Cell volume | 2590.67 ± 0.1 Å3 |
Cell temperature | 393 ± 2 K |
Ambient diffraction temperature | 393 ± 2 K |
Number of distinct elements | 5 |
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 | 0.0477 |
Residual factor for significantly intense reflections | 0.0431 |
Weighted residual factors for significantly intense reflections | 0.1093 |
Weighted residual factors for all reflections included in the refinement | 0.1138 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
178459 (current) | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/80. |
4028075.cif |
94126 | 2014-01-21 | cif/ Adding structures of 4028075 via cif-deposit CGI script. |
4028075.cif |
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Users of the data should acknowledge the original authors of the
structural data.