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Information card for entry 1504339
Preview
| Coordinates | 1504339.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 4,4'-bis(2-(4-pyrenyl)ethyl)-2,2'-bipyridine |
|---|---|
| Formula | C46 H32 N2 |
| Calculated formula | C46 H32 N2 |
| SMILES | n1c(c2nccc(c2)CCc2ccc3ccc4cccc5ccc2c3c45)cc(cc1)CCc1ccc2ccc3cccc4ccc1c2c34 |
| Title of publication | Pyrene Derivatives of 2,2′-Bipyridine as Models for Asphaltenes: Synthesis, Characterization, and Supramolecular Organization† |
| Authors of publication | Tan, Xiaoli; Fenniri, Hicham; Gray, Murray R. |
| Journal of publication | Energy & Fuels |
| Year of publication | 2008 |
| Journal volume | 22 |
| Journal issue | 2 |
| Pages of publication | 715 |
| a | 4.6343 ± 0.0011 Å |
| b | 14.097 ± 0.003 Å |
| c | 23.29 ± 0.005 Å |
| α | 90° |
| β | 95.506 ± 0.004° |
| γ | 90° |
| Cell volume | 1514.5 ± 0.6 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 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 all reflections | 0.1269 |
| Residual factor for significantly intense reflections | 0.066 |
| Weighted residual factors for significantly intense reflections | 0.1521 |
| Weighted residual factors for all reflections included in the refinement | 0.1834 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 0.71073 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. |
1504339.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. |
1504339.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1504339.cif |
| 41963 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 1504339 via cif-deposit CGI script. |
1504339.cif |
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Users of the data should acknowledge the original authors of the
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