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Information card for entry 7040769
Preview
| Coordinates | 7040769.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C33 H32 B N |
|---|---|
| Calculated formula | C33 H32 B N |
| SMILES | n1(cc2c3c1cccc3c1c3B2c2c4c(c3ccc1C)cccc4ccc2)CCCCCCCC |
| Title of publication | Inter- and intra-molecular C-H borylation for the formation of PAHs containing triarylborane and indole units. |
| Authors of publication | Escande, A.; Crossley, D. L.; Cid, J.; Cade, I. A.; Vitorica-Yrezabal, I; Ingleson, M. J. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2016 |
| Journal volume | 45 |
| Journal issue | 43 |
| Pages of publication | 17160 - 17167 |
| a | 7.8135 ± 0.001 Å |
| b | 12.3648 ± 0.0019 Å |
| c | 12.4862 ± 0.0016 Å |
| α | 100.198 ± 0.012° |
| β | 93.594 ± 0.01° |
| γ | 92.798 ± 0.011° |
| Cell volume | 1182.7 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100.15 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 | 0.1447 |
| Residual factor for significantly intense reflections | 0.076 |
| Weighted residual factors for significantly intense reflections | 0.1567 |
| Weighted residual factors for all reflections included in the refinement | 0.1924 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.989 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.6889 Å |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301850 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/04/ Each referenced PubChem compound corresponds to the full crystal structure. |
7040769.cif |
| 188192 | 2016-11-08 | cif/ Updating files of 7040769 Original log message: Adding full bibliography for 7040769.cif. |
7040769.cif |
| 186835 | 2016-09-29 | cif/ Adding structures of 7040769 via cif-deposit CGI script. |
7040769.cif |
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Users of the data should acknowledge the original authors of the
structural data.