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Information card for entry 4109823
Preview
| Coordinates | 4109823.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C52 H80 N2 P4 Pd2 |
|---|---|
| Calculated formula | C52 H80 N2 P4 Pd2 |
| SMILES | N12[Pd]([P](c3cc(ccc13)C)(C(C)C)C(C)C)([P](c1c2ccc(c1)C)(C(C)C)C(C)C)[Pd]12N(c3c([P]1(C(C)C)C(C)C)cc(cc3)C)c1ccc(cc1[P]2(C(C)C)C(C)C)C |
| Title of publication | Addition of Ammonia, Water, and Dihydrogen Across a Single Pd-Pd Bond |
| Authors of publication | Claudia M. Fafard; Debashis Adhikari; Bruce M. Foxman; Daniel J. Mindiola; Oleg V. Ozerov |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2007 |
| Journal volume | 129 |
| Pages of publication | 10318 - 10319 |
| a | 11.2634 ± 0.0005 Å |
| b | 13.24 ± 0.0006 Å |
| c | 16.9092 ± 0.0008 Å |
| α | 83.795 ± 0.002° |
| β | 86.868 ± 0.002° |
| γ | 85.173 ± 0.002° |
| Cell volume | 2495.3 ± 0.2 Å3 |
| Cell temperature | 120 K |
| Ambient diffraction temperature | 120 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0636 |
| Residual factor for significantly intense reflections | 0.0414 |
| Weighted residual factors for all reflections | 0.1181 |
| Weighted residual factors for significantly intense reflections | 0.0901 |
| Weighted residual factors for all reflections included in the refinement | 0.1181 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9786 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301832 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4109823.cif |
| 178844 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/98. |
4109823.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4109823.cif |
| 58601 | 2012-05-29 | cif/ Adding structures of 4109823 via cif-deposit CGI script. |
4109823.cif |
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Users of the data should acknowledge the original authors of the
structural data.