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Information card for entry 1519399
Preview
| Coordinates | 1519399.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C10 H6 F4 O4 |
|---|---|
| Calculated formula | C10 H6 F4 O4 |
| SMILES | Fc1c(F)c(c(F)c(F)c1C(=O)OC)C(=O)OC |
| Title of publication | Crystallization-induced dual emission from metal- and heavy atom-free aromatic acids and esters |
| Authors of publication | Gong, Yongyang; Zhao, Lifang; Peng, Qian; Fan, Di; Yuan, Wang Zhang; Zhang, Yongming; Tang, Ben Zhong |
| Journal of publication | Chem. Sci. |
| Year of publication | 2015 |
| Journal volume | 6 |
| Journal issue | 8 |
| Pages of publication | 4438 |
| a | 6.332 ± 0.006 Å |
| b | 4.701 ± 0.005 Å |
| c | 17.423 ± 0.016 Å |
| α | 90° |
| β | 95.605 ± 0.015° |
| γ | 90° |
| Cell volume | 516.1 ± 0.9 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0709 |
| Residual factor for significantly intense reflections | 0.065 |
| Weighted residual factors for significantly intense reflections | 0.1877 |
| Weighted residual factors for all reflections included in the refinement | 0.206 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1519399.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
1519399.cif |
| 153081 | 2015-08-08 | cif/ Updating files of 1519398, 1519399 Original log message: Adding full bibliography for 1519398--1519399.cif. |
1519399.cif |
| 135791 | 2015-05-09 | cif/ Adding structures of 1519398, 1519399 via cif-deposit CGI script. |
1519399.cif |
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Users of the data should acknowledge the original authors of the
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