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Information card for entry 1518239
Preview
| Coordinates | 1518239.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C42 H44 Cl6 Fe N4 |
|---|---|
| Calculated formula | C42 H44 Cl6 Fe N4 |
| SMILES | [Fe](Cl)(Cl)(=C1N(C(Cl)=C(Cl)N1c1c(C)cc(cc1C)C)c1c(cc(cc1C)C)C)=C1N(C(Cl)=C(Cl)N1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C |
| Title of publication | A combined magnetic circular dichroism and density functional theory approach for the elucidation of electronic structure and bonding in three- and four-coordinate iron(II)-N-heterocyclic carbene complexes. |
| Authors of publication | Fillman, Kathlyn L.; Przyojski, Jacob A.; Al-Afyouni, Malik H; Tonzetich, Zachary J.; Neidig, Michael L. |
| Journal of publication | Chemical science (Royal Society of Chemistry : 2010) |
| Year of publication | 2015 |
| Journal volume | 6 |
| Journal issue | 2 |
| Pages of publication | 1178 - 1188 |
| a | 19.23 ± 0.002 Å |
| b | 43.035 ± 0.005 Å |
| c | 10.2776 ± 0.0012 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 8505.4 ± 1.7 Å3 |
| Cell temperature | 98 ± 2 K |
| Ambient diffraction temperature | 98 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 43 |
| Hermann-Mauguin space group symbol | F d d 2 |
| Hall space group symbol | F 2 -2d |
| Residual factor for all reflections | 0.0355 |
| Residual factor for significantly intense reflections | 0.0349 |
| Weighted residual factors for significantly intense reflections | 0.0921 |
| Weighted residual factors for all reflections included in the refinement | 0.0926 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1518239.cif |
| 133097 | 2015-03-06 | cif/ Updating files of 1518239, 1518240, 1518241 Original log message: Adding full bibliography for 1518239--1518241.cif. |
1518239.cif |
| 126755 | 2014-11-11 | cif/ Adding structures of 1518239, 1518240, 1518241 via cif-deposit CGI script. |
1518239.cif |
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