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Information card for entry 4078645
Preview
| Coordinates | 4078645.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C36 H36 O3 P2 Ru |
|---|---|
| Calculated formula | C36 H36 O3 P2 Ru |
| SMILES | [Ru]12345([P](c6ccccc6)(c6ccccc6)CC[P]1(c1ccccc1)c1ccccc1)(C(OC)=CC(=O)OC)[cH]1[cH]5[cH]4[cH]3[cH]21 |
| Title of publication | Facile Decarboxylation of Propiolic Acid on a Ruthenium Center and Related Chemistry |
| Authors of publication | Bowie, John H.; Bruce, Michael I.; Buntine, Mark A.; Gentleman, Alexander S.; Graham, David C.; Low, Paul J.; Metha, Gregory F.; Mitchell, Cassandra; Parker, Christian R.; Skelton, Brian W.; White, Allan H. |
| Journal of publication | Organometallics |
| Year of publication | 2012 |
| Journal volume | 31 |
| Journal issue | 15 |
| Pages of publication | 5262 |
| a | 17.869 ± 0.002 Å |
| b | 10.541 ± 0.001 Å |
| c | 16.184 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3048.4 ± 0.6 Å3 |
| Cell temperature | 170 K |
| Ambient diffraction temperature | 170 K |
| Number of distinct elements | 5 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.036 |
| Residual factor for significantly intense reflections | 0.034 |
| Weighted residual factors for all reflections | 0.067 |
| Weighted residual factors for all reflections included in the refinement | 0.056 |
| Goodness-of-fit parameter for all reflections | 1.27 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.07 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176432 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4078645.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4078645.cif |
| 66344 | 2012-09-09 | cif/ Adding structures of 4078643, 4078644, 4078645, 4078646, 4078647, 4078648 via cif-deposit CGI script. |
4078645.cif |
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Users of the data should acknowledge the original authors of the
structural data.