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Information card for entry 4326654
Preview
| Coordinates | 4326654.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C44 H40 Cl2 F6 N6 O6 P2 Pd S2 |
|---|---|
| Calculated formula | C44 H40 Cl2 F6 N6 O6 P2 Pd S2 |
| SMILES | [Pd]1([P](c2n(cc[n+]2c2ccccc2n2c([P]1(c1ccccc1)c1ccccc1)[n+](cc2)C)C)(c1ccccc1)c1ccccc1)(Cl)Cl.CC#N.CC#N.C(S(=O)(=O)[O-])(F)(F)F.C(S(=O)(=O)[O-])(F)(F)F |
| Title of publication | Flexible Diphosphine Ligands with Overall Charges of 0, +1, and +2: Critical Role of the Electrostatics in Favoring Trans over Cis Coordination |
| Authors of publication | Yves Canac; Nathalie Debono; Christine Lepetit; Carine Duhayon; Remi Chauvin |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2011 |
| Journal volume | 50 |
| Pages of publication | 10810 - 10819 |
| a | 16.8049 ± 0.0004 Å |
| b | 16.7864 ± 0.0004 Å |
| c | 17.5998 ± 0.0005 Å |
| α | 90° |
| β | 103.697 ± 0.003° |
| γ | 90° |
| Cell volume | 4823.6 ± 0.2 Å3 |
| Cell temperature | 180 K |
| Ambient diffraction temperature | 180 K |
| Number of distinct elements | 9 |
| 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 | 0.0777 |
| Residual factor for significantly intense reflections | 0.0299 |
| Weighted residual factors for all reflections | 0.1283 |
| Weighted residual factors for significantly intense reflections | 0.033 |
| Weighted residual factors for all reflections included in the refinement | 0.033 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.001 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4326654.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4326654.cif |
| 49428 | 2012-03-27 | ../uploads/cif-deposit/cod/cif Adding structures of 4326654 via cif-deposit CGI script. |
4326654.cif |
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Users of the data should acknowledge the original authors of the
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