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Information card for entry 4064912
Preview
| Coordinates | 4064912.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C48 H48 Fe4 O6 |
|---|---|
| Calculated formula | C48 H48 Fe4 O6 |
| SMILES | [Fe]123456([Fe]789%10([cH]%11[cH]7[cH]8[cH]9[cH]%10%11)(C5=O)(C#[O])C6[C@@H]([C@H](C5[Fe]6789%10([Fe]%11%12%13%145([cH]5[cH]%14[cH]%13[cH]%12[cH]%115)(C%10=O)C#[O])([cH]5[cH]9[cH]8[cH]7[cH]65)C#[O])c5ccccc5)c5ccccc5)([cH]5[cH]4[cH]3[cH]2[cH]15)C#[O].CCCCCC |
| 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 | 10.815 ± 0.003 Å |
| b | 17.56 ± 0.006 Å |
| c | 23.07 ± 0.007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4381 ± 2 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0602 |
| Residual factor for significantly intense reflections | 0.0503 |
| Weighted residual factors for significantly intense reflections | 0.1351 |
| Weighted residual factors for all reflections included in the refinement | 0.1414 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.084 |
| 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. |
4064912.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4064912.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4064912.cif |
| 33090 | 2012-02-11 | ../uploads/cif-deposit/cod/cif Adding structures of 4064912 via cif-deposit CGI script. |
4064912.cif |
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Users of the data should acknowledge the original authors of the
structural data.