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Information card for entry 4340661
Preview
| Coordinates | 4340661.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C30 H46 Cl2 O4 P2 Pd |
|---|---|
| Calculated formula | C30 H46 Cl2 O4 P2 Pd |
| SMILES | [Pd]1([P](c2c(cccc2)Cc2c([P]1(C(C)C)C(C)C)cccc2)(C(C)C)C(C)C)(OC(=O)C)OC(=O)C.C(Cl)Cl |
| Title of publication | Flexible Coordination of Diphosphine Ligands Leading to cis and trans Pd(0), Pd(II), and Rh(I) Complexes. |
| Authors of publication | Comanescu, Cezar C.; Iluc, Vlad M. |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2014 |
| Journal volume | 53 |
| Journal issue | 16 |
| Pages of publication | 8517 - 8528 |
| a | 9.3254 ± 0.0011 Å |
| b | 11.7802 ± 0.0013 Å |
| c | 30.612 ± 0.004 Å |
| α | 90° |
| β | 91.014 ± 0.002° |
| γ | 90° |
| Cell volume | 3362.4 ± 0.7 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0496 |
| Residual factor for significantly intense reflections | 0.032 |
| Weighted residual factors for significantly intense reflections | 0.0637 |
| Weighted residual factors for all reflections included in the refinement | 0.0674 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301840 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/34/ Each referenced PubChem compound corresponds to the full crystal structure. |
4340661.cif |
| 179509 | 2016-03-23 | cif/4/34/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/34/06. |
4340661.cif |
| 122891 | 2014-09-06 | cif/ Updating files of 4340659, 4340660, 4340661, 4340662, 4340663, 4340664, 4340665, 4340666, 4340667, 4340668, 4340669 Original log message: Adding full bibliography for 4340659--4340669.cif. |
4340661.cif |
| 121997 | 2014-08-18 | cif/ Adding structures of 4340659, 4340660, 4340661, 4340662, 4340663, 4340664, 4340665, 4340666, 4340667, 4340668, 4340669 via cif-deposit CGI script. |
4340661.cif |
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Users of the data should acknowledge the original authors of the
structural data.