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Information card for entry 7111668
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| Coordinates | 7111668.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 3,7-bis(9,9-dihexylfluorene-2-yl)-2,8-difluorodibenzothiophene-S,S-dioxide |
|---|---|
| Formula | C62 H70 F2 O2 S |
| Calculated formula | C62 H70 F2 O2 S |
| Title of publication | The interplay of conformation and photophysical properties in deep-blue fluorescent oligomers |
| Authors of publication | Li, Haiying; Batsanov, Andrei S.; Moss, Kathryn C.; Vaughan, Helen L.; Dias, Fernando B.; Kamtekar, Kiran T.; Bryce, Martin R.; Monkman, Andrew P. |
| Journal of publication | Chemical Communications |
| Year of publication | 2010 |
| Journal volume | 46 |
| Journal issue | 26 |
| Pages of publication | 4812 - 4814 |
| a | 18.901 ± 0.005 Å |
| b | 19.072 ± 0.005 Å |
| c | 29.787 ± 0.008 Å |
| α | 90° |
| β | 106.21 ± 0.02° |
| γ | 90° |
| Cell volume | 10311 ± 5 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.249 |
| Residual factor for significantly intense reflections | 0.1192 |
| Weighted residual factors for significantly intense reflections | 0.263 |
| Weighted residual factors for all reflections included in the refinement | 0.3324 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.997 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7111668.cif |
| 180230 | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/16. |
7111668.cif |
| 96724 | 2014-01-29 | cif/ Adding structures of 7111668, 7111669, 7111670 via cif-deposit CGI script. |
7111668.cif |
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Users of the data should acknowledge the original authors of the
structural data.