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Information card for entry 4071378
Preview
| Coordinates | 4071378.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C78 H72 Cl3 Cu3 P6 |
|---|---|
| Calculated formula | C78 H72 Cl3 Cu3 P6 |
| SMILES | [Cu]123[Cl][Cu]([Cl]1)([P](CC[P]2(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)CC[P]([Cu](Cl)[P](CC[P]3(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1 |
| Title of publication | Copper(I) Diphosphine Catalysts for C−N Bond Formation: Synthesis, Structure, and Ligand Effects |
| Authors of publication | Daly, Stephen; Haddow, Mairi F.; Orpen, A. Guy; Rolls, Giles T. A.; Wass, Duncan F.; Wingad, Richard L. |
| Journal of publication | Organometallics |
| Year of publication | 2008 |
| Journal volume | 27 |
| Journal issue | 13 |
| Pages of publication | 3196 |
| a | 26.08 ± 0.004 Å |
| b | 15.074 ± 0.003 Å |
| c | 19.347 ± 0.005 Å |
| α | 90° |
| β | 109.63 ± 0.03° |
| γ | 90° |
| Cell volume | 7164 ± 3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1069 |
| Residual factor for significantly intense reflections | 0.0841 |
| Weighted residual factors for significantly intense reflections | 0.2114 |
| Weighted residual factors for all reflections included in the refinement | 0.221 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.147 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178602 (current) | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/13. |
4071378.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4071378.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4071378.cif |
| 43174 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4071377, 4071378, 4071379, 4071380, 4071381 via cif-deposit CGI script. |
4071378.cif |
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