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Information card for entry 4028073
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Coordinates | 4028073.cif |
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Original paper (by DOI) | HTML |
Formula | C26 H29 N7 O4 |
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Calculated formula | C26 H29 N7 O4 |
SMILES | O(c1ccc(/C=N/N2/C(N(c3ccccc23)CCCC)=N/N=N/c2ccc(N(=O)=O)cc2)cc1)C.OC |
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 | 10.2995 ± 0.0006 Å |
b | 10.9546 ± 0.0006 Å |
c | 11.6942 ± 0.0005 Å |
α | 89.674 ± 0.004° |
β | 81.951 ± 0.004° |
γ | 73.64 ± 0.005° |
Cell volume | 1252.74 ± 0.12 Å3 |
Cell temperature | 120 ± 0.1 K |
Ambient diffraction temperature | 120 ± 0.1 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0482 |
Residual factor for significantly intense reflections | 0.0373 |
Weighted residual factors for significantly intense reflections | 0.0954 |
Weighted residual factors for all reflections included in the refinement | 0.1035 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
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. |
4028073.cif |
94124 | 2014-01-21 | cif/ Adding structures of 4028073 via cif-deposit CGI script. |
4028073.cif |
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Users of the data should acknowledge the original authors of the
structural data.