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Information card for entry 7233838
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| Coordinates | 7233838.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | Ethyl 3-(4-bromophenyl)-6-methoxy-1H-indene- 2-carboxylate |
|---|---|
| Formula | C19 H17 Br O3 |
| Calculated formula | C19 H17 Br O3 |
| SMILES | C1C(=C(c2ccc(cc12)OC)c1ccc(Br)cc1)C(=O)OCC |
| 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 | 11.4719 ± 0.0005 Å |
| b | 16.3375 ± 0.0005 Å |
| c | 9.0945 ± 0.0004 Å |
| α | 90° |
| β | 101.461 ± 0.005° |
| γ | 90° |
| Cell volume | 1670.52 ± 0.12 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.1181 |
| Residual factor for significantly intense reflections | 0.0333 |
| Weighted residual factors for significantly intense reflections | 0.041 |
| Weighted residual factors for all reflections included in the refinement | 0.0461 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.655 |
| 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. |
7233838.cif |
| 218268 | 2019-09-13 | cif/ Adding structures of 7233838 via cif-deposit CGI script. |
7233838.cif |
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Users of the data should acknowledge the original authors of the
structural data.