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Information card for entry 1549984
Preview
| Coordinates | 1549984.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | ethyl 4-(2-(5-(tert-butyl)-3-formyl-2-hydroxyphenyl)-4,5-diphenyl-1H-imidazol-1-yl)benzoate |
|---|---|
| Formula | C35 H32 N2 O4 |
| Calculated formula | C35 H32 N2 O4 |
| SMILES | O=C(OCC)c1ccc(n2c(c(nc2c2cc(cc(c2O)C=O)C(C)(C)C)c2ccccc2)c2ccccc2)cc1 |
| Title of publication | Fluorescent imidazole-based chemosensors for the reversible detection of cyanide and mercury ions. |
| Authors of publication | Emandi, Ganapathi; Flanagan, Keith J.; Senge, Mathias O. |
| Journal of publication | Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology |
| Year of publication | 2018 |
| Journal volume | 17 |
| Journal issue | 10 |
| Pages of publication | 1450 - 1461 |
| a | 10.1174 ± 0.0006 Å |
| b | 10.6043 ± 0.0006 Å |
| c | 14.0472 ± 0.0008 Å |
| α | 83.956 ± 0.001° |
| β | 72.182 ± 0.001° |
| γ | 87.318 ± 0.001° |
| Cell volume | 1426.66 ± 0.14 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 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 | 0.0779 |
| Residual factor for significantly intense reflections | 0.0506 |
| Weighted residual factors for significantly intense reflections | 0.1299 |
| Weighted residual factors for all reflections included in the refinement | 0.1464 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1549984.cif |
| 230886 | 2019-11-17 | cif/ Updating files of 1549984, 1549985 Original log message: Adding full bibliography for 1549984--1549985.cif. |
1549984.cif |
| 211126 | 2018-09-23 | cif/ Adding structures of 1549984, 1549985 via cif-deposit CGI script. |
1549984.cif |
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Users of the data should acknowledge the original authors of the
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