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Information card for entry 7214385
Preview
| Coordinates | 7214385.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C14 H9 N3 O |
|---|---|
| Calculated formula | C14 H9 N3 O |
| SMILES | Oc1c(cccc1)c1nc2n(c1)cc(cc2)C#N |
| Title of publication | Three-color polymorph-dependent luminescence: crystallographic analysis and theoretical study on excited-state intramolecular proton transfer (ESIPT) luminescence of cyano-substituted imidazo[1,2-a]pyridine |
| Authors of publication | Mutai, Toshiki; Shono, Hideaki; Shigemitsu, Yasuhiro; Araki, Koji |
| Journal of publication | CrystEngComm |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 19 |
| Pages of publication | 3890 |
| a | 13.654 ± 0.006 Å |
| b | 7.343 ± 0.003 Å |
| c | 14.2 ± 0.006 Å |
| α | 90° |
| β | 130.054 ± 0.002° |
| γ | 90° |
| Cell volume | 1089.8 ± 0.8 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0416 |
| Residual factor for significantly intense reflections | 0.0334 |
| Weighted residual factors for significantly intense reflections | 0.0922 |
| Weighted residual factors for all reflections included in the refinement | 0.0963 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.097 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7214385.cif |
| 180474 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/43. |
7214385.cif |
| 109527 | 2014-04-16 | cif/ Adding structures of 7214384, 7214385, 7214386 via cif-deposit CGI script. |
7214385.cif |
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Users of the data should acknowledge the original authors of the
structural data.