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Information card for entry 7057367
Preview
| Coordinates | 7057367.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 3-tert-Butyl-7-cyano-1,4-dihydro-1-phenyl-1,2,4-benzotriazin-4-yl |
|---|---|
| Formula | C18 H17 N4 |
| Calculated formula | C18 H17 N4 |
| Title of publication | Magneto-structural correlation of cyano-substituted 3-tert-butyl-1-phenyl-1,2,4-benzotriazin-4-yl: spin transition behaviour observed in a 6-cyano derivative |
| Authors of publication | Takahashi, Yusuke; Tsuchiya, Naoya; Miura, Youhei; Yoshioka, Naoki |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2018 |
| Journal volume | 42 |
| Journal issue | 12 |
| Pages of publication | 9949 |
| a | 18.709 ± 0.003 Å |
| b | 7.8316 ± 0.0012 Å |
| c | 21.501 ± 0.006 Å |
| α | 90° |
| β | 90.945 ± 0.004° |
| γ | 90° |
| Cell volume | 3149.9 ± 1.1 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | I 1 2/a 1 |
| Hall space group symbol | -I 2ya |
| Residual factor for all reflections | 0.1153 |
| Residual factor for significantly intense reflections | 0.0702 |
| Weighted residual factors for significantly intense reflections | 0.1891 |
| Weighted residual factors for all reflections included in the refinement | 0.219 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.38 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 230549 (current) | 2019-11-17 | cif/ Updating files of 7057366, 7057367, 7057368 Original log message: Adding full bibliography for 7057366--7057368.cif. |
7057367.cif |
| 207523 | 2018-04-30 | cif/ Adding structures of 7057366, 7057367, 7057368 via cif-deposit CGI script. |
7057367.cif |
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Users of the data should acknowledge the original authors of the
structural data.