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Information card for entry 7042897
Preview
| Coordinates | 7042897.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C28 H17 B F5 N O |
|---|---|
| Calculated formula | C28 H17 B F5 N O |
| SMILES | Fc1c(F)c(F)c(c(F)c1F)B1N(c2c(cccc2C)C)c2c(O1)c1c(cccc1)c1c2cccc1 |
| Title of publication | FLP reduction and hydroboration of phenanthrene o-iminoquinones and α-diimines. |
| Authors of publication | Bamford, Karlee L.; Longobardi, Lauren E.; Liu, Lei; Grimme, Stefan; Stephan, Douglas W. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2017 |
| Journal volume | 46 |
| Journal issue | 16 |
| Pages of publication | 5308 - 5319 |
| a | 12.5655 ± 0.0018 Å |
| b | 10.2491 ± 0.0016 Å |
| c | 17.699 ± 0.003 Å |
| α | 90° |
| β | 99.76 ± 0.005° |
| γ | 90° |
| Cell volume | 2246.4 ± 0.6 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.1255 |
| Residual factor for significantly intense reflections | 0.05 |
| Weighted residual factors for significantly intense reflections | 0.1101 |
| Weighted residual factors for all reflections included in the refinement | 0.1493 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.994 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
7042897.cif |
| 196242 | 2017-05-05 | cif/ Adding structures of 7042895, 7042896, 7042897, 7042898, 7042899, 7042900, 7042901, 7042902, 7042903, 7042904 via cif-deposit CGI script. |
7042897.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.