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Information card for entry 7219245
Preview
| Coordinates | 7219245.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C34 H30 O2 |
|---|---|
| Calculated formula | C34 H30 O2 |
| SMILES | O(c1ccc(c2c3c4c(c(c2)c2ccc(OC)cc2)ccc2c4c(cc3)cc(c2)C(C)(C)C)cc1)C |
| Title of publication | Iron(iii) bromide catalyzed bromination of 2-tert-butylpyrene and corresponding position-dependent aryl-functionalized pyrene derivatives |
| Authors of publication | Feng, Xing; Hu, Jian-Yong; Tomiyasu, Hirotsugu; Tao, Zhu; Redshaw, Carl; Elsegood, Mark R. J.; Horsburgh, Lynne; Teat, Simon J.; Wei, Xian-Fu; Yamato, Takehiko |
| Journal of publication | RSC Adv. |
| Year of publication | 2014 |
| Journal volume | 5 |
| Journal issue | 12 |
| Pages of publication | 8835 |
| a | 18.815 ± 0.014 Å |
| b | 15.629 ± 0.011 Å |
| c | 8.851 ± 0.006 Å |
| α | 90° |
| β | 103.255 ± 0.009° |
| γ | 90° |
| Cell volume | 2533 ± 3 Å3 |
| Cell temperature | 123 K |
| Ambient diffraction temperature | 123 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for significantly intense reflections | 0.1034 |
| Weighted residual factors for all reflections included in the refinement | 0.3036 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.186 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7219245.cif |
| 180523 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/92. |
7219245.cif |
| 129489 | 2015-01-09 | cif/ Adding structures of 7219245, 7219246, 7219247, 7219248, 7219249, 7219250 via cif-deposit CGI script. |
7219245.cif |
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Users of the data should acknowledge the original authors of the
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