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Information card for entry 4069449
Preview
| Coordinates | 4069449.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C40 H35 N2 P |
|---|---|
| Calculated formula | C40 H35 N2 P |
| SMILES | c1(ccccc1)P(c1ccccc1)(c1ccccc1)=Nc1ccccc1C(=N\c1c(cc(cc1C)C)C)/c1ccccc1 |
| Title of publication | Reversible Orthopalladation of Phosphinimine−Imine Dichloropalladium(II) Complexes |
| Authors of publication | Wallis, Christopher J.; Kraft, Ira L.; Murphy, Jeffrey N.; Patrick, Brian O.; Mehrkhodavandi, Parisa |
| Journal of publication | Organometallics |
| Year of publication | 2009 |
| Journal volume | 28 |
| Journal issue | 13 |
| Pages of publication | 3889 |
| a | 13.343 ± 0.004 Å |
| b | 15.022 ± 0.004 Å |
| c | 16.788 ± 0.004 Å |
| α | 90° |
| β | 107.07 ± 0.01° |
| γ | 90° |
| Cell volume | 3216.7 ± 1.5 Å3 |
| Cell temperature | 297 ± 2 K |
| Ambient diffraction temperature | 297 ± 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 | 0.108 |
| Residual factor for significantly intense reflections | 0.0502 |
| Weighted residual factors for significantly intense reflections | 0.117 |
| Weighted residual factors for all reflections included in the refinement | 0.143 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.003 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301829 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/06/ Each referenced PubChem compound corresponds to the full crystal structure. |
4069449.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4069449.cif |
| 178583 | 2016-03-21 | cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/94. |
4069449.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4069449.cif |
| 40295 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4069449, 4069450, 4069451, 4069452, 4069453, 4069454 via cif-deposit CGI script. |
4069449.cif |
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Users of the data should acknowledge the original authors of the
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