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Information card for entry 4064856
Preview
| Coordinates | 4064856.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H23 Cl N4 |
|---|---|
| Calculated formula | C23 H23 Cl N4 |
| SMILES | n1c(c2nc(Cn3c[n+](cc3)c3c(C)cc(C)cc3C)ccc2)cccc1.[Cl-] |
| Title of publication | New CNN-Type Ruthenium Pincer NHC Complexes. Mild, Efficient Catalytic Hydrogenation of Esters |
| Authors of publication | Fogler, Eran; Balaraman, Ekambaram; Ben-David, Yehoshua; Leitus, Gregory; Shimon, Linda, J. W.; Milstein, David |
| Journal of publication | Organometallics |
| Year of publication | 2011 |
| Journal volume | 30 |
| Journal issue | 14 |
| Pages of publication | 3826 |
| a | 8.8684 ± 0.0018 Å |
| b | 9.856 ± 0.002 Å |
| c | 12.098 ± 0.002 Å |
| α | 92.53 ± 0.03° |
| β | 109.86 ± 0.04° |
| γ | 94.5 ± 0.03° |
| Cell volume | 988.7 ± 0.4 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0524 |
| Residual factor for significantly intense reflections | 0.0388 |
| Weighted residual factors for significantly intense reflections | 0.1019 |
| Weighted residual factors for all reflections included in the refinement | 0.1111 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301829 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/06/ Each referenced PubChem compound corresponds to the full crystal structure. |
4064856.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4064856.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4064856.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4064856.cif |
| 33065 | 2012-02-11 | ../uploads/cif-deposit/cod/cif Adding structures of 4064856, 4064857, 4064858, 4064859 via cif-deposit CGI script. |
4064856.cif |
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