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Information card for entry 4084362
Preview
| Coordinates | 4084362.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H29 B P2 |
|---|---|
| Calculated formula | C19 H29 B P2 |
| SMILES | P(C[P](c1ccccc1)(c1ccccc1)[BH3])(C(C)C)C(C)C |
| Title of publication | Insights into the Stability and Structures of Phosphine-Boranes and Their α-Metalated Derivatives |
| Authors of publication | Izod, Keith; Wills, Corinne; Anderson, Emma; Harrington, Ross W.; Probert, Michael R. |
| Journal of publication | Organometallics |
| Year of publication | 2014 |
| Journal volume | 33 |
| Journal issue | 19 |
| Pages of publication | 5283 |
| a | 9.9903 ± 0.0005 Å |
| b | 9.5798 ± 0.0005 Å |
| c | 10.6039 ± 0.0006 Å |
| α | 90° |
| β | 108.572 ± 0.006° |
| γ | 90° |
| Cell volume | 962 ± 0.09 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0409 |
| Residual factor for significantly intense reflections | 0.0357 |
| Weighted residual factors for significantly intense reflections | 0.0787 |
| Weighted residual factors for all reflections included in the refinement | 0.0832 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301831 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/08/ Each referenced PubChem compound corresponds to the full crystal structure. |
4084362.cif |
| 178732 | 2016-03-21 | cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/43. |
4084362.cif |
| 127215 | 2014-11-12 | cif/ Updating files of 4084362, 4084363, 4084364, 4084365, 4084366, 4084367 Original log message: Adding full bibliography for 4084362--4084367.cif. |
4084362.cif |
| 123557 | 2014-09-08 | cif/ Adding structures of 4084362, 4084363, 4084364, 4084365, 4084366, 4084367 via cif-deposit CGI script. |
4084362.cif |
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Users of the data should acknowledge the original authors of the
structural data.