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Information card for entry 7005119
Preview
| Coordinates | 7005119.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C26 H21 N P2 |
|---|---|
| Calculated formula | C26 H21 N P2 |
| SMILES | P(C(P(c1ccccc1)c1ccccc1)C#N)(c1ccccc1)c1ccccc1 |
| Title of publication | Bis(diphenylphosphino)acetonitrile: synthesis, ligand properties and application in catalytic carbon-carbon coupling. |
| Authors of publication | Braun, Leonie; Liptau, Patrick; Kehr, Gerald; Ugolotti, Juri; Fröhlich, Roland; Erker, Gerhard |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2007 |
| Journal issue | 14 |
| Pages of publication | 1409 - 1415 |
| a | 13.369 ± 0.001 Å |
| b | 10.018 ± 0.001 Å |
| c | 16.13 ± 0.001 Å |
| α | 90° |
| β | 96.42 ± 0.01° |
| γ | 90° |
| Cell volume | 2146.8 ± 0.3 Å3 |
| Cell temperature | 198 ± 2 K |
| Ambient diffraction temperature | 198 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0911 |
| Residual factor for significantly intense reflections | 0.05 |
| Weighted residual factors for significantly intense reflections | 0.0932 |
| Weighted residual factors for all reflections included in the refinement | 0.1061 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301846 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/00/ Each referenced PubChem compound corresponds to the full crystal structure. |
7005119.cif |
| 202017 | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7005119.cif |
| 179755 | 2016-03-25 | cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/51. |
7005119.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7005119.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7005119.cif |
| 1186 | 2010-06-03 | Adding CIFs from Chem-Comm-2010_20-22/ and Dalton-Trans-2007/ processing. | 7005119.cif |
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Users of the data should acknowledge the original authors of the
structural data.