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Information card for entry 4064913
Preview
| Coordinates | 4064913.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C27 H22 Fe2 O3 S |
|---|---|
| Calculated formula | C27 H22 Fe2 O3 S |
| SMILES | [cH]12[cH]3[cH]4[cH]5[cH]1[Fe]162345(C#[O])C(=O)[Fe]23456([cH]6[cH]5[cH]4[cH]3[cH]26)(C#[O])C1C(c1ccccc1)Sc1ccccc1 |
| Title of publication | Reversible Reductive Dimerization of Diiron μ-Vinyl Complex via C‒C Coupling: Characterization and Reactivity of the Intermediate Radical Species |
| Authors of publication | Boni, Adriano; Funaioli, Tiziana; Marchetti, Fabio; Pampaloni, Guido; Pinzino, Calogero; Zacchini, Stefano |
| Journal of publication | Organometallics |
| Year of publication | 2011 |
| Journal volume | 30 |
| Journal issue | 15 |
| Pages of publication | 4115 |
| a | 18.936 ± 0.015 Å |
| b | 8.902 ± 0.005 Å |
| c | 14.751 ± 0.009 Å |
| α | 90° |
| β | 112.461 ± 0.008° |
| γ | 90° |
| Cell volume | 2298 ± 3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.1563 |
| Residual factor for significantly intense reflections | 0.1195 |
| Weighted residual factors for significantly intense reflections | 0.2948 |
| Weighted residual factors for all reflections included in the refinement | 0.3114 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.868 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178543 (current) | 2016-03-21 | cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/49. |
4064913.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4064913.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4064913.cif |
| 33091 | 2012-02-11 | ../uploads/cif-deposit/cod/cif Adding structures of 4064913 via cif-deposit CGI script. |
4064913.cif |
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Users of the data should acknowledge the original authors of the
structural data.