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Information card for entry 4063455
Preview
| Coordinates | 4063455.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C42 H42 Cl2 F3 N3 O8 Pd S |
|---|---|
| Calculated formula | C42 H42 Cl2 F3 N3 O8 Pd S |
| SMILES | [Pd]([C@H](C(=O)OC)[C@H](C(=O)OC)c1c(cccc1)C=O)(C#[N]c1c(cccc1C)C)(C#[N]c1c(cccc1C)C)C#[N]c1c(cccc1C)C.S(=O)(=O)([O-])C(F)(F)F.C(Cl)Cl.[Pd]([C@@H](C(=O)OC)[C@@H](C(=O)OC)c1c(cccc1)C=O)(C#[N]c1c(cccc1C)C)(C#[N]c1c(cccc1C)C)C#[N]c1c(cccc1C)C.S(=O)(=O)([O-])C(F)(F)F.C(Cl)Cl |
| Title of publication | Carbopalladation of Maleate and Fumarate Esters and 1,1-Dimethylallene with Ortho-Substituted Aryl Palladium Complexes |
| Authors of publication | Vicente, José; Abad, José Antonio; López-Sáez, María-José; Jones, Peter G. |
| Journal of publication | Organometallics |
| Year of publication | 2010 |
| Journal volume | 29 |
| Journal issue | 2 |
| Pages of publication | 409 |
| a | 11.2675 ± 0.0011 Å |
| b | 11.842 ± 0.0012 Å |
| c | 17.0352 ± 0.0016 Å |
| α | 81.832 ± 0.005° |
| β | 87.873 ± 0.005° |
| γ | 76.607 ± 0.005° |
| Cell volume | 2188.7 ± 0.4 Å3 |
| Cell temperature | 133 ± 2 K |
| Ambient diffraction temperature | 133 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0647 |
| Residual factor for significantly intense reflections | 0.0425 |
| Weighted residual factors for significantly intense reflections | 0.1153 |
| Weighted residual factors for all reflections included in the refinement | 0.1276 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.823 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178529 (current) | 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 4/06/34. |
4063455.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4063455.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4063455.cif |
| 19492 | 2011-05-11 | ../uploads/cif-deposit/cod/cif Adding structures of 4063453, 4063454, 4063455, 4063456 via cif-deposit CGI script. |
4063455.cif |
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Users of the data should acknowledge the original authors of the
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