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Information card for entry 4078099
Preview
| Coordinates | 4078099.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C41 H36 Cl5 F6 Fe2 N2 O4 P3 S2 |
|---|---|
| Calculated formula | C41 H36 Cl5 F6 Fe2 N2 O4 P3 S2 |
| SMILES | [Fe]1234([Fe]5([S]1CCC[S]25)([N]4=Nc1ccc(Cl)cc1)(C#[O])(C#[O])C#[O])([P](C=C[P]3(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)C#[O].[P](F)(F)(F)(F)(F)[F-].ClCCl.ClCCl |
| Title of publication | Reaction of Aryl Diazonium Salts and Diiron(I) Dithiolato Carbonyls: Evidence for Radical Intermediates. |
| Authors of publication | Olsen, Matthew T.; Rauchfuss, Thomas B.; Zaffaroni, Riccardo |
| Journal of publication | Organometallics |
| Year of publication | 2012 |
| Journal volume | 31 |
| Journal issue | 8 |
| Pages of publication | 3447 - 3450 |
| a | 10.6221 ± 0.0003 Å |
| b | 22.8457 ± 0.0007 Å |
| c | 20.399 ± 0.0005 Å |
| α | 90° |
| β | 103.046 ± 0.001° |
| γ | 90° |
| Cell volume | 4822.4 ± 0.2 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 9 |
| 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 | 0.0666 |
| Residual factor for significantly intense reflections | 0.0394 |
| Weighted residual factors for significantly intense reflections | 0.08 |
| Weighted residual factors for all reflections included in the refinement | 0.0907 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.008 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178669 (current) | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/80. |
4078099.cif |
| 113463 | 2014-05-12 | cif/ Updating files of 4078099 Original log message: Adding full bibliography for 4078099.cif. |
4078099.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4078099.cif |
| 57702 | 2012-05-18 | cif/ Adding structures of 4078099 via cif-deposit CGI script. |
4078099.cif |
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Users of the data should acknowledge the original authors of the
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