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Information card for entry 4081351
Preview
| Coordinates | 4081351.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C28 H27 Fe N3 O4 |
|---|---|
| Calculated formula | C28 H27 Fe N3 O4 |
| SMILES | C(#[O])[Fe]1234(C#[O])(=C5N(C(=O)N=C([O-])N5c5c(cc(cc5C)C)C)c5c(cc(cc5C)C)C)[cH]5[cH]1[cH]2[cH]3[cH]45 |
| Title of publication | (Cyclopentadienyl)iron(II) Complexes of N-Heterocyclic Carbenes Bearing a Malonate or Imidate Backbone: Synthesis, Structure, and Catalytic Potential in Hydrosilylation |
| Authors of publication | César, Vincent; Misal Castro, Luis C.; Dombray, Thomas; Sortais, Jean-Baptiste; Darcel, Christophe; Labat, Stéphane; Miqueu, Karinne; Sotiropoulos, Jean-Marc; Brousses, Rémy; Lugan, Noël; Lavigne, Guy |
| Journal of publication | Organometallics |
| Year of publication | 2013 |
| Journal volume | 32 |
| Journal issue | 16 |
| Pages of publication | 4643 |
| a | 9.5746 ± 0.0003 Å |
| b | 15.8303 ± 0.0005 Å |
| c | 16.3931 ± 0.0006 Å |
| α | 90° |
| β | 93.601 ± 0.001° |
| γ | 90° |
| Cell volume | 2479.78 ± 0.14 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0321 |
| Residual factor for significantly intense reflections | 0.0278 |
| Weighted residual factors for significantly intense reflections | 0.0741 |
| Weighted residual factors for all reflections included in the refinement | 0.078 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178702 (current) | 2016-03-21 | cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/13. |
4081351.cif |
| 107967 | 2014-03-25 | cif/4 Changing the � entity to the proper non-English character for many entries in subdir 4 |
4081351.cif |
| 89212 | 2013-10-09 | cif/ Adding structures of 4081349, 4081350, 4081351, 4081352 via cif-deposit CGI script. |
4081351.cif |
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Users of the data should acknowledge the original authors of the
structural data.