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Information card for entry 4342960
Preview
| Coordinates | 4342960.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H19 F12 Fe N10 O P2 |
|---|---|
| Calculated formula | C18 H19 F12 Fe N10 O P2 |
| SMILES | [Fe]123(N=O)=C4N5C=CN4CN4C=1N(C=C4)CN1C=2N(C=C1)CN1C=3N(C=C1)C5.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].N#CC |
| Title of publication | Synthesis and Characterization of an Iron Complex Bearing a Cyclic Tetra-N-heterocyclic Carbene Ligand: An Artifical Heme Analogue? |
| Authors of publication | Anneser, Markus R.; Haslinger, Stefan; Pöthig, Alexander; Cokoja, Mirza; Basset, Jean-Marie; Kühn, Fritz E |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2015 |
| Pages of publication | 150406075245005 |
| a | 8.326 ± 0.0002 Å |
| b | 22.108 ± 0.0005 Å |
| c | 14.6258 ± 0.0003 Å |
| α | 90° |
| β | 98.08 ± 0.001° |
| γ | 90° |
| Cell volume | 2665.46 ± 0.1 Å3 |
| Cell temperature | 123 K |
| Ambient diffraction temperature | 123 K |
| Number of distinct elements | 7 |
| 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 | 0.0591 |
| Residual factor for significantly intense reflections | 0.0417 |
| Weighted residual factors for significantly intense reflections | 0.0962 |
| Weighted residual factors for all reflections included in the refinement | 0.104 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176428 (current) | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
4342960.cif |
| 171425 | 2015-12-10 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_systematic tags with empty values from multiple entries. |
4342960.cif |
| 136748 | 2015-05-18 | cif/ Adding structures of 4342957, 4342958, 4342959, 4342960 via cif-deposit CGI script. |
4342960.cif |
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Users of the data should acknowledge the original authors of the
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