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Information card for entry 4113961
Preview
| Coordinates | 4113961.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C58 H48 |
|---|---|
| Calculated formula | C58 H48 |
| SMILES | CC1(CC2(C)c3ccccc3c3ccccc23)c2ccccc2c2ccccc12.CC1(CC2(C)c3ccccc3c3ccccc23)c2ccccc2c2ccccc12 |
| Title of publication | Synthesis, Structure, and Evaluation of the Effect of Multiple Stacking on the Electron-Donor Properties of π-Stacked Polyfluorenes |
| Authors of publication | Rajendra Rathore; Sameh H. Abdelwahed; Ilia A. Guzei |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2003 |
| Journal volume | 125 |
| Pages of publication | 8712 - 8713 |
| a | 15.5455 ± 0.0015 Å |
| b | 16.0998 ± 0.0016 Å |
| c | 17.0201 ± 0.0017 Å |
| α | 90° |
| β | 107.628 ± 0.002° |
| γ | 90° |
| Cell volume | 4059.8 ± 0.7 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 2 |
| 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 | 0.062 |
| Residual factor for significantly intense reflections | 0.0463 |
| Weighted residual factors for significantly intense reflections | 0.1132 |
| Weighted residual factors for all reflections included in the refinement | 0.1238 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.973 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4113961.cif |
| 178910 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/39. |
4113961.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4113961.cif |
| 67237 | 2012-09-20 | cif/ Adding structures of 4113961 via cif-deposit CGI script. |
4113961.cif |
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Users of the data should acknowledge the original authors of the
structural data.