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Information card for entry 4106162
Preview
| Coordinates | 4106162.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | Bis[(μ~2~-hydrido)-bromo-(1,1'-bis(diisopropylphosphino)ferrocene-P,P')-nitrosyl-rhenium(I) benzene solvate |
|---|---|
| Formula | C62 H92 Br2 Fe2 N2 O2 P4 Re2 |
| Calculated formula | C62 H92 Br2 Fe2 N2 O2 P4 Re2 |
| SMILES | [c]123[cH]4[cH]5[cH]6[cH]1[Fe]17893456[c]3([cH]8[cH]9[cH]1[cH]73)[P](C(C)C)(C(C)C)[Re]13(N=O)([P]2(C(C)C)C(C)C)(Br)[Re]2([H]1)([H]3)(N=O)([P]([c]13[cH]4[cH]5[cH]6[cH]1[Fe]17893456[c]3([cH]1[cH]7[cH]8[cH]93)[P]2(C(C)C)C(C)C)(C(C)C)C(C)C)Br.c1ccccc1.c1ccccc1.c1ccccc1 |
| Title of publication | Rhenium in Homogeneous Catalysis: [ReBrH(NO)(labile ligand)(large-bite-angle diphosphine)] Complexes as Highly Active Catalysts in Olefin Hydrogenations |
| Authors of publication | Balz Dudle; Kunjanpillai Rajesh; Olivier Blacque; Heinz Berke |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2011 |
| Journal volume | 133 |
| Pages of publication | 8168 - 8178 |
| a | 12.1375 ± 0.0002 Å |
| b | 14.889 ± 0.0002 Å |
| c | 17.783 ± 0.0002 Å |
| α | 90° |
| β | 98.118 ± 0.001° |
| γ | 90° |
| Cell volume | 3181.46 ± 0.08 Å3 |
| Cell temperature | 183 ± 2 K |
| Ambient diffraction temperature | 183 ± 2 K |
| Number of distinct elements | 8 |
| 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 | 0.046 |
| Residual factor for significantly intense reflections | 0.0395 |
| Weighted residual factors for significantly intense reflections | 0.117 |
| Weighted residual factors for all reflections included in the refinement | 0.1185 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.183 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178807 (current) | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/61. |
4106162.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4106162.cif |
| 52953 | 2012-04-16 | ../uploads/cif-deposit/cod/cif Adding structures of 4106162 via cif-deposit CGI script. |
4106162.cif |
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