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Information card for entry 1519650
Preview
| Coordinates | 1519650.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C52 H45 N3 O6 |
|---|---|
| Calculated formula | C52 H45 N3 O6 |
| SMILES | N(c1ccc(OC)cc1)(c1ccc(OC)cc1)c1ccc(cc1)C#Cc1c(OC)c(OC)c(c(OC)c1OC)C#Cc1cc(c(cc1C)c1cnc(cc1)c1ncccc1)C |
| Title of publication | Tetramethoxybenzene is a Good Building Block for Molecular Wires: Insights from Photoinduced Electron Transfer. |
| Authors of publication | Heinz, Luisa G.; Yushchenko, Oleksandr; Neuburger, Markus; Vauthey, Eric; Wenger, Oliver S. |
| Journal of publication | The journal of physical chemistry. A |
| Year of publication | 2015 |
| Journal volume | 119 |
| Journal issue | 22 |
| Pages of publication | 5676 |
| a | 11.8085 ± 0.0009 Å |
| b | 15.4553 ± 0.0012 Å |
| c | 25.507 ± 0.002 Å |
| α | 73.327 ± 0.003° |
| β | 88.656 ± 0.003° |
| γ | 71.56 ± 0.003° |
| Cell volume | 4218.8 ± 0.6 Å3 |
| Cell temperature | 123 K |
| Ambient diffraction temperature | 123 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0683 |
| Residual factor for significantly intense reflections | 0.0659 |
| Weighted residual factors for all reflections | 0.0767 |
| Weighted residual factors for significantly intense reflections | 0.0693 |
| Weighted residual factors for all reflections included in the refinement | 0.0688 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.074 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1519650.cif |
| 138288 | 2015-06-05 | cif/ Updating files of 1519650 Original log message: Adding full bibliography for 1519650.cif. |
1519650.cif |
| 136569 | 2015-05-15 | cif/ Adding structures of 1519650 via cif-deposit CGI script. |
1519650.cif |
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Users of the data should acknowledge the original authors of the
structural data.