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Information card for entry 2107276
Preview
| Coordinates | 2107276.cif |
|---|---|
| Structure factors | 2107276.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Formula | C24 H16 N4 |
|---|---|
| Calculated formula | C24 H16 N4 |
| SMILES | n1ccc(cc1)c1nc(cc(c1)c1cncc2ccccc12)c1ccncc1 |
| Title of publication | A temperature-induced order–disorder phase transition in a 4-substituted 4,2':6',4''-terpyridine |
| Authors of publication | Granifo, Juan; Westermeyer, Marleen; Riquelme, Maricel; Gaviño, Rubén; Suárez, Sebastián; Halac, Emilia B.; Baggio, Ricardo |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 6 |
| Pages of publication | 805 - 813 |
| a | 24.0305 ± 0.0005 Å |
| b | 10.4656 ± 0.0002 Å |
| c | 15.0315 ± 0.0004 Å |
| α | 90° |
| β | 106.303 ± 0.002° |
| γ | 90° |
| Cell volume | 3628.32 ± 0.15 Å3 |
| Cell temperature | 220 ± 2 K |
| Ambient diffraction temperature | 220 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.084 |
| Residual factor for significantly intense reflections | 0.0488 |
| Weighted residual factors for significantly intense reflections | 0.116 |
| Weighted residual factors for all reflections included in the refinement | 0.135 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301802 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/10 Each referenced PubChem compound corresponds to the full crystal structure. |
2107276.cif 2107276.hkl |
| 181883 | 2016-04-06 | hkl/2/10/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/10/72. |
2107276.cif 2107276.hkl |
| 170699 | 2015-12-04 | cif/ hkl/ Adding structures of 2107275, 2107276, 2107277, 2107278, 2107279 via cif-deposit CGI script. |
2107276.cif 2107276.hkl |
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Users of the data should acknowledge the original authors of the
structural data.