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Information card for entry 4074072
Preview
| Coordinates | 4074072.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H30 B N8 O2 P Ru |
|---|---|
| Calculated formula | C22 H30 B N8 O2 P Ru |
| SMILES | [Ru]12([P](C)(C)C)([n]3n(ccc3)[BH](n3[n]1ccc3)n1[n]2ccc1)([N]#CC)c1cc(c(N(=O)=O)c(c1)C)C |
| Title of publication | Combined Experimental and Computational Studies on the Nature of Aromatic C−H Activation by Octahedral Ruthenium(II) Complexes: Evidence for σ-Bond Metathesis from Hammett Studies |
| Authors of publication | DeYonker, Nathan J.; Foley, Nicholas A.; Cundari, Thomas R.; Gunnoe, T. Brent; Petersen, Jeffrey L. |
| Journal of publication | Organometallics |
| Year of publication | 2007 |
| Journal volume | 26 |
| Journal issue | 26 |
| Pages of publication | 6604 |
| a | 40.204 ± 0.003 Å |
| b | 8.5482 ± 0.0006 Å |
| c | 15.83 ± 0.001 Å |
| α | 90° |
| β | 103.744 ± 0.001° |
| γ | 90° |
| Cell volume | 5284.6 ± 0.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0812 |
| Residual factor for significantly intense reflections | 0.0528 |
| Weighted residual factors for significantly intense reflections | 0.1326 |
| Weighted residual factors for all reflections included in the refinement | 0.1489 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178629 (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 4/07/40. |
4074072.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4074072.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4074072.cif |
| 46718 | 2012-03-21 | ../uploads/cif-deposit/cod/cif Adding structures of 4074072 via cif-deposit CGI script. |
4074072.cif |
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Users of the data should acknowledge the original authors of the
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