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Information card for entry 4101751
Preview
| Coordinates | 4101751.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C51 H87 B Cl Fe P3 |
|---|---|
| Calculated formula | C51 H87 B Cl Fe P3 |
| SMILES | [Fe]12(Cl)[P](C[B](c3ccccc3)(C[P]1(CC1CCCCC1)CC1CCCCC1)C[P]2(CC1CCCCC1)CC1CCCCC1)(CC1CCCCC1)CC1CCCCC1 |
| Title of publication | Fe(I)-mediated reductive cleavage and coupling of CO(2): an Fe(II)(mu-O, mu-CO)Fe(II) core. |
| Authors of publication | Lu, Connie C.; Saouma, Caroline T.; Day, Michael W.; Peters, Jonas C. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2007 |
| Journal volume | 129 |
| Journal issue | 1 |
| Pages of publication | 4 - 5 |
| a | 11.2119 ± 0.0004 Å |
| b | 37.5185 ± 0.0013 Å |
| c | 13.2026 ± 0.0005 Å |
| α | 90° |
| β | 112.318 ± 0.001° |
| γ | 90° |
| Cell volume | 5137.7 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.1442 |
| Residual factor for significantly intense reflections | 0.0694 |
| Weighted residual factors for significantly intense reflections | 0.1094 |
| Weighted residual factors for all reflections included in the refinement | 0.1187 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.387 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211332 (current) | 2018-10-05 | cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter. |
4101751.cif |
| 178763 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/17. |
4101751.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4101751.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4101751.cif |
| 22680 | 2011-07-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4101751, 4101752, 4101753, 4101754, 4101755, 4101756, 4101757 via cif-deposit CGI script. |
4101751.cif |
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