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Information card for entry 4001540
Preview
| Coordinates | 4001540.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C34 H8 F18 S |
|---|---|
| Calculated formula | C34 H8 F18 S |
| SMILES | s1c(c2c(F)c(F)c(c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)ccc1c1c(F)c(F)c(c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.c1ccccc1 |
| Title of publication | Synthesis and Characterization of Perfluoroaryl-Substituted Siloles and Thiophenes: A Series of Electron-Deficient Blue Light Emitting Materials |
| Authors of publication | Geramita, Katharine; McBee, Jennifer; Shen, Yulong; Radu, Nora; Tilley, T. Don |
| Journal of publication | Chemistry of Materials |
| Year of publication | 2006 |
| Journal volume | 18 |
| Journal issue | 14 |
| Pages of publication | 3261 |
| a | 7.513 ± 0.003 Å |
| b | 7.585 ± 0.003 Å |
| c | 28.128 ± 0.01 Å |
| α | 92.498 ± 0.005° |
| β | 92.18 ± 0.006° |
| γ | 116.885 ± 0.005° |
| Cell volume | 1425.3 ± 1 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 273 ± 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 | 0.1448 |
| Residual factor for significantly intense reflections | 0.0845 |
| Weighted residual factors for significantly intense reflections | 0.2048 |
| Weighted residual factors for all reflections included in the refinement | 0.2191 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.093 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301811 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/00/ Each referenced PubChem compound corresponds to the full crystal structure. |
4001540.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4001540.cif |
| 178377 | 2016-03-21 | cif/4/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/00. |
4001540.cif |
| 120073 | 2014-07-11 | Adding DOIs to range 4/00 structures. | 4001540.cif |
| 47607 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 4001539, 4001540 via cif-deposit CGI script. |
4001540.cif |
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Users of the data should acknowledge the original authors of the
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