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Information card for entry 4338207
Preview
| Coordinates | 4338207.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C30 H31 Fe N4 P |
|---|---|
| Calculated formula | C30 H31 Fe N4 P |
| SMILES | [Fe]123([P](c4ccccc4)(c4ccccc4)C)[N](=C(C=C([N]1=Cc1[n]2cccc1)C)C)Cc1[n]3cccc1 |
| Title of publication | Iron Complexes Derived from {nacnac-(CH2py)2}(-) and {nacnac-(CH2py)(CHpy)}(n) Ligands: Stabilization of Iron(II) via Redox Noninnocence. |
| Authors of publication | Williams, Valerie A.; Wolczanski, Peter T.; Sutter, Jörg; Meyer, Karsten; Lobkovsky, Emil B.; Cundari, Thomas R. |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2014 |
| Journal volume | 53 |
| Journal issue | 9 |
| Pages of publication | 4459 - 4474 |
| a | 17.4724 ± 0.0006 Å |
| b | 10.0996 ± 0.0003 Å |
| c | 14.569 ± 0.0005 Å |
| α | 90° |
| β | 101.879 ± 0.001° |
| γ | 90° |
| Cell volume | 2515.85 ± 0.14 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.0256 |
| Residual factor for significantly intense reflections | 0.0233 |
| Weighted residual factors for significantly intense reflections | 0.058 |
| Weighted residual factors for all reflections included in the refinement | 0.0591 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.006 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301839 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure. |
4338207.cif |
| 179485 | 2016-03-23 | cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/82. |
4338207.cif |
| 115770 | 2014-06-05 | cif/ Updating files of 4338204, 4338205, 4338206, 4338207 Original log message: Adding full bibliography for 4338204--4338207.cif. |
4338207.cif |
| 111621 | 2014-04-25 | cif/ Adding structures of 4338204, 4338205, 4338206, 4338207 via cif-deposit CGI script. |
4338207.cif |
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