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Information card for entry 7219250
Preview
| Coordinates | 7219250.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C48 H42 O4 |
|---|---|
| Calculated formula | C48 H42 O4 |
| SMILES | c12c3c4c(c(cc3c(cc1c(cc(c2cc4)c1ccc(cc1)OC)c1ccc(cc1)OC)c1ccc(cc1)OC)C(C)(C)C)c1ccc(cc1)OC |
| 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 | 17.5703 ± 0.0006 Å |
| b | 8.8286 ± 0.0003 Å |
| c | 24.0368 ± 0.0009 Å |
| α | 90° |
| β | 101.19 ± 0.002° |
| γ | 90° |
| Cell volume | 3657.7 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0619 |
| Residual factor for significantly intense reflections | 0.0441 |
| Weighted residual factors for significantly intense reflections | 0.1206 |
| Weighted residual factors for all reflections included in the refinement | 0.1317 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 0.7749 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 288505 (current) | 2023-12-22 | Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data name replacement file from cod-tools revision 9880. This change affected only the misspelt variants of the '_iucr_refine_instructions_details' data name. |
7219250.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. |
7219250.cif |
| 129489 | 2015-01-09 | cif/ Adding structures of 7219245, 7219246, 7219247, 7219248, 7219249, 7219250 via cif-deposit CGI script. |
7219250.cif |
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Users of the data should acknowledge the original authors of the
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