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Information card for entry 4109051
Preview
| Coordinates | 4109051.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C64 H70 Cl4 N12 O19 Pd2 Ru2 |
|---|---|
| Calculated formula | C64 H48 Cl4 N12 O19 Pd2 Ru2 |
| SMILES | [Ru]123([n]4ccccc4c4[n]1cccc4)([n]1ccccc1c1[n]2cccc1)[n]1ccccc1c1[n]3cccc1.[Ru]123([n]4ccccc4c4[n]1cccc4)([n]1ccccc1c1[n]2cccc1)[n]1ccccc1c1[n]3cccc1.[Pd]12(OC(=O)C(=O)O1)OC(=O)C(=O)O2.[Pd](Cl)(Cl)([Cl-])[Cl-].O.O.O.O.O.O.O.O.O.O.O |
| Title of publication | Six-fold Oxygen-Coordinated Triplet (S= 1) Palladium(II) Moieties Templated by Tris(bipyridine)ruthenium(II) Ions |
| Authors of publication | Fabrice Pointillart; Cyrille Train; Françoise Villain; Patrick Gredin; Lise-Marie Chamoreau; Michel Gruselle; Gabriel Aullon; Santiago Alvarez; Michel Verdaguer |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2007 |
| Journal volume | 129 |
| Pages of publication | 1327 - 1334 |
| a | 12.4366 ± 0.0017 Å |
| b | 25.409 ± 0.003 Å |
| c | 12.862 ± 0.003 Å |
| α | 90° |
| β | 113.313 ± 0.012° |
| γ | 90° |
| Cell volume | 3732.6 ± 1.2 Å3 |
| Cell temperature | 180 K |
| Ambient diffraction temperature | 180 K |
| Number of distinct elements | 7 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0781 |
| Residual factor for significantly intense reflections | 0.0578 |
| Weighted residual factors for all reflections | 0.0801 |
| Weighted residual factors for significantly intense reflections | 0.0645 |
| Weighted residual factors for all reflections included in the refinement | 0.0645 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.077 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178836 (current) | 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 4/10/90. |
4109051.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4109051.cif |
| 57802 | 2012-05-21 | cif/ Adding structures of 4109051 via cif-deposit CGI script. |
4109051.cif |
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