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Information card for entry 1504281
Preview
| Coordinates | 1504281.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C60 H44 Br4 Cl6 N2 O4 |
|---|---|
| Calculated formula | C60 H44 Br4 Cl6 N2 O4 |
| SMILES | Brc1ccc(c2c3c4c5c(c2)c2c6c(cc(c7c6c(c(c2)c2ccc(Br)cc2)C(=O)N(C7=O)C(CC)CC)c2ccc(Br)cc2)c5cc(c4C(=O)N(C3=O)C(CC)CC)c2ccc(Br)cc2)cc1.ClC(Cl)Cl.ClC(Cl)Cl |
| Title of publication | Synthesis of arylated perylene bisimides through C-H bond cleavage under ruthenium catalysis. |
| Authors of publication | Nakazono, Satomi; Easwaramoorthi, Shanmugam; Kim, Dongho; Shinokubo, Hiroshi; Osuka, Atsuhiro |
| Journal of publication | Organic letters |
| Year of publication | 2009 |
| Journal volume | 11 |
| Journal issue | 23 |
| Pages of publication | 5426 - 5429 |
| a | 18.099 ± 0.004 Å |
| b | 8.285 ± 0.003 Å |
| c | 19.042 ± 0.005 Å |
| α | 90° |
| β | 105.218 ± 0.009° |
| γ | 90° |
| Cell volume | 2755.2 ± 1.4 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/a 1 |
| Hall space group symbol | -P 2yab |
| Residual factor for all reflections | 0.1006 |
| Residual factor for significantly intense reflections | 0.0727 |
| Weighted residual factors for significantly intense reflections | 0.215 |
| Weighted residual factors for all reflections included in the refinement | 0.2335 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1504281.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1504281.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1504281.cif |
| 39569 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1504281, 1504282, 1504283, 1504284 via cif-deposit CGI script. |
1504281.cif |
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