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Information card for entry 4324761
Preview
| Coordinates | 4324761.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C66 H88 Fe2 N6 O |
|---|---|
| Calculated formula | C66 H88 Fe2 N6 O |
| SMILES | [Fe]12345[Fe]678([N]3(C8c3[n]2c(C=N1c1c(cccc1C(C)C)C(C)C)ccc3)c1c(cccc1C(C)C)C(C)C)[N](=Cc1[n]6c(ccc1)C5[N]47c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.O(CC)CC |
| Title of publication | Synthesis, Electronic Structure, and Catalytic Activity of Reduced Bis(aldimino)pyridine Iron Compounds: Experimental Evidence for Ligand Participation |
| Authors of publication | Sarah K. Russell; Carsten Milsmann; Emil Lobkovsky; Thomas Weyhermüller; Paul J. Chirik |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2011 |
| Journal volume | 50 |
| Pages of publication | 3159 - 3169 |
| a | 11.9873 ± 0.0009 Å |
| b | 13.0557 ± 0.001 Å |
| c | 21.476 ± 0.0017 Å |
| α | 90.002 ± 0.003° |
| β | 98.795 ± 0.003° |
| γ | 114.35 ± 0.003° |
| Cell volume | 3018.6 ± 0.4 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0772 |
| Residual factor for significantly intense reflections | 0.046 |
| Weighted residual factors for significantly intense reflections | 0.1134 |
| Weighted residual factors for all reflections included in the refinement | 0.1319 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.011 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179350 (current) | 2016-03-23 | cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/47. |
4324761.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4324761.cif |
| 43212 | 2012-03-14 | ../uploads/cif-deposit/cod/cif Adding structures of 4324761 via cif-deposit CGI script. |
4324761.cif |
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Users of the data should acknowledge the original authors of the
structural data.