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Information card for entry 4123702
Preview
| Coordinates | 4123702.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C34 H31 B |
|---|---|
| Calculated formula | C34 H31 B |
| SMILES | c12c3c4cc(cc3ccc1cccc2cc4)B(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C |
| Title of publication | Electron Delocalization in Reduced Forms of 2-(BMes2)pyrene and 2,7-Bis(BMes2)pyrene. |
| Authors of publication | Ji, Lei; Edkins, Robert M.; Lorbach, Andreas; Krummenacher, Ivo; Brückner, Charlotte; Eichhorn, Antonius; Braunschweig, Holger; Engels, Bernd; Low, Paul J.; Marder, Todd B. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 21 |
| Pages of publication | 6750 - 6753 |
| a | 12.335 ± 0.003 Å |
| b | 8.8033 ± 0.0018 Å |
| c | 23.422 ± 0.005 Å |
| α | 90° |
| β | 93.884 ± 0.006° |
| γ | 90° |
| Cell volume | 2537.5 ± 1 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 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 | 0.0954 |
| Residual factor for significantly intense reflections | 0.0558 |
| Weighted residual factors for significantly intense reflections | 0.1236 |
| Weighted residual factors for all reflections included in the refinement | 0.145 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.001 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4123702.cif |
| 138235 | 2015-06-05 | cif/ Updating files of 4123702, 4123703, 4123704, 4123705, 4123706, 4123707 Original log message: Adding full bibliography for 4123702--4123707.cif. |
4123702.cif |
| 137263 | 2015-05-23 | cif/ Adding structures of 4123702, 4123703, 4123704, 4123705, 4123706, 4123707 via cif-deposit CGI script. |
4123702.cif |
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Users of the data should acknowledge the original authors of the
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