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Information card for entry 4510398
Preview
| Coordinates | 4510398.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H14 F6 N2 |
|---|---|
| Calculated formula | C19 H14 F6 N2 |
| SMILES | c1c(ccc2c(C(F)(F)F)cc(C(F)(F)F)nc12)N(c1ccccc1)CC |
| Title of publication | Crystal Structures, Thermal Properties, and Emission Behaviors ofN,N-R-Phenyl-7-amino-2,4-trifluoromethylquinoline Derivatives: Supercooled Liquid-to-Crystal Transformation Induced by Mechanical Stimuli |
| Authors of publication | Karasawa, Satoru; Hagihara, Ryusuke; Abe, Yuichiro; Harada, Naomi; Todo, Jun-ichi; Koga, Noboru |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2014 |
| Journal volume | 14 |
| Journal issue | 5 |
| Pages of publication | 2468 |
| a | 8.858 ± 0.003 Å |
| b | 9.351 ± 0.003 Å |
| c | 11.404 ± 0.004 Å |
| α | 81.884 ± 0.004° |
| β | 89.636 ± 0.004° |
| γ | 65.688 ± 0.003° |
| Cell volume | 850.8 ± 0.5 Å3 |
| Cell temperature | 90 K |
| Ambient diffraction temperature | 90 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 significantly intense reflections | 0.0343 |
| Weighted residual factors for all reflections included in the refinement | 0.0914 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4510398.cif |
| 179650 | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/03. |
4510398.cif |
| 115662 | 2014-06-05 | cif/ Updating files of 4510391, 4510392, 4510393, 4510394, 4510395, 4510396, 4510397, 4510398 Original log message: Adding full bibliography for 4510391--4510398.cif. |
4510398.cif |
| 109410 | 2014-04-12 | cif/ Adding structures of 4510398 via cif-deposit CGI script. |
4510398.cif |
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