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Information card for entry 2108336
Preview
| Coordinates | 2108336.cif |
|---|---|
| Structure factors | 2108336.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H9 Br N2 O |
|---|---|
| Calculated formula | C13 H9 Br N2 O |
| SMILES | Brc1cc(c2nc3n(cccc3)c2)c(O)cc1 |
| Title of publication | Structural, energetic and spectroscopic studies of new luminescent complexes based on 2-(2'-hydroxyphenyl)imidazo[1,2-<i>a</i>]pyridines and 1,2-phenylenediboronic acid |
| Authors of publication | Kutniewska, Sylwia E.; Jarzembska, Katarzyna N.; Kamiński, Radosław; Stasyuk, Anton J.; Gryko, Daniel T.; Cyrański, Michał K. |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 6 |
| Pages of publication | 725 - 737 |
| a | 12.8423 ± 0.0007 Å |
| b | 7.0971 ± 0.0004 Å |
| c | 12.6239 ± 0.0007 Å |
| α | 90° |
| β | 107.188 ± 0.0016° |
| γ | 90° |
| Cell volume | 1099.19 ± 0.11 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0457 |
| Residual factor for significantly intense reflections | 0.0251 |
| Weighted residual factors for significantly intense reflections | 0.0451 |
| Weighted residual factors for all reflections included in the refinement | 0.05 |
| Goodness-of-fit parameter for significantly intense reflections | 1.27 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.21 |
| Diffraction radiation probe | x-ray |
| 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. |
2108336.cif 2108336.hkl |
| 212435 | 2018-12-07 | cif/ hkl/ Adding structures of 2108335, 2108336, 2108337, 2108338, 2108339 via cif-deposit CGI script. |
2108336.cif 2108336.hkl |
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Users of the data should acknowledge the original authors of the
structural data.