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Information card for entry 4065319
Preview
| Coordinates | 4065319.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 1563 FeBr2(SPN-iPr) at 100K |
|---|---|
| Formula | C11 H19 Br2 Fe N2 P S |
| Calculated formula | C11 H19 Br2 Fe N2 P S |
| SMILES | [Fe]1(Br)(Br)[S]=P(Nc2[n]1cccc2)(C(C)C)C(C)C |
| Title of publication | Reversible Addition of CO to Coordinatively Unsaturated High-Spin Iron(II) Complexes |
| Authors of publication | Holzhacker, Christian; Standfest-Hauser, Christina M.; Puchberger, Michael; Mereiter, Kurt; Veiros, Luis F.; Calhorda, Maria José; Carvalho, Maria Deus; Ferreira, Liliana P.; Godinho, Margarida; Hartl, František; Kirchner, Karl |
| Journal of publication | Organometallics |
| Year of publication | 2011 |
| Journal volume | 30 |
| Journal issue | 24 |
| Pages of publication | 6587 |
| a | 8.5734 ± 0.0002 Å |
| b | 10.1255 ± 0.0002 Å |
| c | 10.301 ± 0.0003 Å |
| α | 86.539 ± 0.001° |
| β | 70.255 ± 0.001° |
| γ | 81.905 ± 0.001° |
| Cell volume | 833.19 ± 0.04 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0369 |
| Residual factor for significantly intense reflections | 0.0281 |
| Weighted residual factors for significantly intense reflections | 0.0688 |
| Weighted residual factors for all reflections included in the refinement | 0.0731 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178546 (current) | 2016-03-21 | cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/53. |
4065319.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4065319.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4065319.cif |
| 33249 | 2012-02-11 | ../uploads/cif-deposit/cod/cif Adding structures of 4065314, 4065315, 4065316, 4065317, 4065318, 4065319, 4065320, 4065321 via cif-deposit CGI script. |
4065319.cif |
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