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Information card for entry 4122372
Preview
| Coordinates | 4122372.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C40 H62 Cl2 Fe N2 |
|---|---|
| Calculated formula | C40 H62 Cl2 Fe N2 |
| SMILES | [Fe](Cl)(Cl)(=C1N(C(CC1(C)C)(C)C)c1c(cccc1C(C)C)C(C)C)=C1N(C(CC1(C)C)(C)C)c1c(cccc1C(C)C)C(C)C |
| Title of publication | Electronic Structure and Slow Magnetic Relaxation of Low-Coordinate Cyclic Alkyl(amino) Carbene Stabilized Iron(I) Complexes. |
| Authors of publication | Samuel, Prinson P.; Mondal, Kartik Chandra; Amin Sk, Nurul; Roesky, Herbert W.; Carl, Elena; Neufeld, Roman; Stalke, Dietmar; Demeshko, Serhiy; Meyer, Franc; Ungur, Liviu; Chibotaru, Liviu F.; Christian, Jonathan; Ramachandran, Vasanth; van Tol, Johan; Dalal, Naresh S. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2014 |
| Journal volume | 136 |
| Journal issue | 34 |
| Pages of publication | 11964 |
| a | 13.173 ± 0.002 Å |
| b | 17.403 ± 0.002 Å |
| c | 17.237 ± 0.002 Å |
| α | 90° |
| β | 108.58 ± 0.02° |
| γ | 90° |
| Cell volume | 3745.6 ± 0.9 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0431 |
| Residual factor for significantly intense reflections | 0.0317 |
| Weighted residual factors for significantly intense reflections | 0.0715 |
| Weighted residual factors for all reflections included in the refinement | 0.0764 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179025 (current) | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/23. |
4122372.cif |
| 123004 | 2014-09-06 | cif/ Updating files of 4122372, 4122373, 4122374 Original log message: Adding full bibliography for 4122372--4122374.cif. |
4122372.cif |
| 122058 | 2014-08-18 | cif/ Adding structures of 4122372 via cif-deposit CGI script. |
4122372.cif |
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