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Information card for entry 4507138
Preview
| Coordinates | 4507138.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | p-CymeneRu(2,6-Me2NacNac)OTf |
|---|---|
| Formula | C33 H40 Cl3 F3 N2 O3 Ru S |
| Calculated formula | C33 H40 Cl3 F3 N2 O3 Ru S |
| Title of publication | Application of β-Diketiminato Arene-Substituted Ru(II) Complexes in Highly Efficient H2Dehydrocoupling of Amine Boranes |
| Authors of publication | Schreiber, Dominique F.; O’Connor, Crystal; Grave, Christian; Ortin, Yannick; Müller-Bunz, Helge; Phillips, Andrew D. |
| Journal of publication | ACS Catalysis |
| Year of publication | 2012 |
| Journal volume | 2 |
| Journal issue | 12 |
| Pages of publication | 2505 |
| a | 10.788 ± 0.002 Å |
| b | 12.131 ± 0.005 Å |
| c | 16.206 ± 0.005 Å |
| α | 89.72 ± 0.02° |
| β | 71.49 ± 0.03° |
| γ | 64.83 ± 0.02° |
| Cell volume | 1799.1 ± 1.1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1058 |
| Residual factor for significantly intense reflections | 0.0631 |
| Weighted residual factors for significantly intense reflections | 0.1188 |
| Weighted residual factors for all reflections included in the refinement | 0.1386 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.091 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4507138.cif |
| 179607 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/71. |
4507138.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4507138.cif |
| 72010 | 2013-01-21 | cif/ Adding structures of 4507138, 4507139, 4507140, 4507141 via cif-deposit CGI script. |
4507138.cif |
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Users of the data should acknowledge the original authors of the
structural data.