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Information card for entry 4078095
Preview
| Coordinates | 4078095.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | <b>[Fe~2~Br~2~(μ-Br)~2~(IPr)~2~]</b> ? |
|---|---|
| Formula | C78 H96 Br4 Fe2 N4 |
| Calculated formula | C78 H96 Br4 Fe2 N4 |
| SMILES | C1(N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)=[Fe]1([Br][Fe](=C2N(C=CN2c2c(cccc2C(C)C)C(C)C)c2c(cccc2C(C)C)C(C)C)([Br]1)Br)Br.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1 |
| Title of publication | Complexes of Iron(II) and Iron(III) Containing Aryl-Substituted N-Heterocyclic Carbene Ligands |
| Authors of publication | Przyojski, Jacob A.; Arman, Hadi D.; Tonzetich, Zachary J. |
| Journal of publication | Organometallics |
| Year of publication | 2012 |
| Journal volume | 31 |
| Journal issue | 8 |
| Pages of publication | 3264 |
| a | 10.672 ± 0.0018 Å |
| b | 12.236 ± 0.0016 Å |
| c | 16.135 ± 0.003 Å |
| α | 70.865 ± 0.008° |
| β | 88.637 ± 0.011° |
| γ | 66.44 ± 0.009° |
| Cell volume | 1810.6 ± 0.5 Å3 |
| Cell temperature | 98 ± 2 K |
| Ambient diffraction temperature | 98 ± 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 | 0.0355 |
| Residual factor for significantly intense reflections | 0.0324 |
| Weighted residual factors for significantly intense reflections | 0.0719 |
| Weighted residual factors for all reflections included in the refinement | 0.0735 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178669 (current) | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/80. |
4078095.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4078095.cif |
| 57701 | 2012-05-18 | cif/ Adding structures of 4078092, 4078093, 4078094, 4078095, 4078096, 4078097, 4078098 via cif-deposit CGI script. |
4078095.cif |
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