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Information card for entry 4122379
Preview
| Coordinates | 4122379.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H9 F3 N3 |
|---|---|
| Calculated formula | C14 H9 F3 N3 |
| SMILES | C1(C(F)(F)F)=NN(c2c(cccc2)[N]1)c1ccccc1 |
| Title of publication | A Magnetostructural Investigation of an Abrupt Spin Transition for 1-Phenyl-3-trifluoromethyl-1,4-dihydrobenzo[e][1,2,4]triazin-4-yl. |
| Authors of publication | Constantinides, Christos P.; Berezin, Andrey A.; Zissimou, Georgia A.; Manoli, Maria; Leitus, Gregory M.; Bendikov, Michael; Probert, Michael R.; Rawson, Jeremy M.; Koutentis, Panayiotis A. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2014 |
| Journal volume | 136 |
| Journal issue | 34 |
| Pages of publication | 11906 |
| a | 8.269 ± 0.0007 Å |
| b | 8.6278 ± 0.0005 Å |
| c | 9.5105 ± 0.0008 Å |
| α | 79.743 ± 0.006° |
| β | 67.282 ± 0.008° |
| γ | 86.453 ± 0.006° |
| Cell volume | 615.85 ± 0.09 Å3 |
| Cell temperature | 99.9 ± 0.2 K |
| Ambient diffraction temperature | 100 ± 2 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 | 0.0372 |
| Residual factor for significantly intense reflections | 0.036 |
| Weighted residual factors for significantly intense reflections | 0.0996 |
| Weighted residual factors for all reflections included in the refinement | 0.1007 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.07 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179025 (current) | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/23. |
4122379.cif |
| 123006 | 2014-09-06 | cif/ Updating files of 4122377, 4122378, 4122379 Original log message: Adding full bibliography for 4122377--4122379.cif. |
4122379.cif |
| 122065 | 2014-08-18 | cif/ Adding structures of 4122379 via cif-deposit CGI script. |
4122379.cif |
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Users of the data should acknowledge the original authors of the
structural data.