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Information card for entry 7233839
Preview
| Coordinates | 7233839.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | Ethyl 3-(4-bromophenyl)-6-methoxy-1-oxo-1H-indene- 2-carboxylate |
|---|---|
| Formula | C19 H15 Br O4 |
| Calculated formula | C19 H15 Br O4 |
| SMILES | C1(=C(C(=O)c2cc(ccc12)OC)C(=O)OCC)c1ccc(Br)cc1 |
| Title of publication | Highly emissive supramolecular assemblies based on pi-stacked polybenzofulvene hosts and a benzothiadiazole guest |
| Authors of publication | Andrea Cappelli; Francesca Villafiorita-Monteleone; Giorgio Grisci; Marco Paolino; Vincenzo Razzano; Giuseppe Fabio; Germano Giuliani; Alessandro Donati; Raniero Mendichi; Antonella Caterina Boccia; Mariacecilia Pasini; Chiara Botta |
| Journal of publication | Journal of Materials Chemistry C |
| Year of publication | 2014 |
| Journal volume | 2 |
| Pages of publication | 7897 - 7905 |
| a | 8.835 ± 0.0004 Å |
| b | 8.8813 ± 0.0005 Å |
| c | 11.3291 ± 0.0006 Å |
| α | 109.556 ± 0.005° |
| β | 92.68 ± 0.004° |
| γ | 93.696 ± 0.004° |
| Cell volume | 833.72 ± 0.08 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 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 | 0.096 |
| Residual factor for significantly intense reflections | 0.0382 |
| Weighted residual factors for significantly intense reflections | 0.0745 |
| Weighted residual factors for all reflections included in the refinement | 0.0807 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.777 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301866 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure. |
7233839.cif |
| 218269 | 2019-09-13 | cif/ Adding structures of 7233839 via cif-deposit CGI script. |
7233839.cif |
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Users of the data should acknowledge the original authors of the
structural data.