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Information card for entry 4107608
Preview
| Coordinates | 4107608.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H27 Br F6 Fe N8 O P |
|---|---|
| Calculated formula | C13 H27 Br F6 Fe N8 O P |
| SMILES | [Br-].[Fe]1234([n]5c(cccc5C(C[NH2]3)(C[NH2]4)C)C(C[NH2]1)(C[NH2]2)C)N=N#N.[P](F)(F)(F)(F)(F)[F-].O |
| Title of publication | Gas-Phase C-H and N-H Bond Activation by a High Valent Nitrido-Iron Dication and NH-Transfer to Activated Olefins |
| Authors of publication | Maria Schlangen; Johannes Neugebauer; Markus Reiher; Detlef Schröder; Jesús Pitarch López; Marco Haryono; Frank W. Heinemann; Andreas Grohmann; Helmut Schwarz |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2008 |
| Journal volume | 130 |
| Pages of publication | 4285 - 4294 |
| a | 7.6579 ± 0.0002 Å |
| b | 10.7787 ± 0.0002 Å |
| c | 13.3012 ± 0.0003 Å |
| α | 74.476 ± 0.002° |
| β | 85.09 ± 0.002° |
| γ | 89.894 ± 0.002° |
| Cell volume | 1053.72 ± 0.04 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0586 |
| Residual factor for significantly intense reflections | 0.0404 |
| Weighted residual factors for significantly intense reflections | 0.0909 |
| Weighted residual factors for all reflections included in the refinement | 0.0971 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.087 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301832 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4107608.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4107608.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4107608.cif |
| 55310 | 2012-05-04 | cif/ Adding structures of 4107608 via cif-deposit CGI script. |
4107608.cif |
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Users of the data should acknowledge the original authors of the
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