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Information card for entry 4110970
Preview
| Coordinates | 4110970.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C39 H54 Fe N4 |
|---|---|
| Calculated formula | C39 H54 Fe N4 |
| SMILES | [Fe]12([N](=C(c3[n]1c(C(=[N]2c1c(cccc1C(C)C)C(C)C)C)ccc3)C)c1c(cccc1C(C)C)C(C)C)[NH]1C[C@@H]2CC[C@@H]2C1 |
| Title of publication | Iron-Catalyzed [2π + 2π] Cycloaddition of α,ω-Dienes: The Importance of Redox-Active Supporting Ligands |
| Authors of publication | Bouwkamp, Marco W.; Bowman, Amanda C.; Lobkovsky, Emil; Chirik, Paul J. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2006 |
| Journal volume | 128 |
| Journal issue | 41 |
| Pages of publication | 13340 - 13341 |
| a | 11.0307 ± 0.0018 Å |
| b | 14.88 ± 0.003 Å |
| c | 25.262 ± 0.006 Å |
| α | 85.5 ± 0.008° |
| β | 83.981 ± 0.009° |
| γ | 70.737 ± 0.009° |
| Cell volume | 3888.5 ± 1.4 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0986 |
| Residual factor for significantly intense reflections | 0.0581 |
| Weighted residual factors for significantly intense reflections | 0.1371 |
| Weighted residual factors for all reflections included in the refinement | 0.1495 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.999 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 218370 (current) | 2019-09-17 | cif/4/11/09/ Added the _chemical_formula_moiety data item in entry 4110970. |
4110970.cif |
| 218369 | 2019-09-17 | cif/4/11/09/ Updated bibliographical information in entries 4110969, 4110970. |
4110970.cif |
| 178880 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/09. |
4110970.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4110970.cif |
| 101056 | 2014-02-10 | cif/4: Fixing formula and Z values for several CIFs |
4110970.cif |
| 60173 | 2012-06-14 | cif/ Adding structures of 4110970 via cif-deposit CGI script. |
4110970.cif |
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Users of the data should acknowledge the original authors of the
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