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Information card for entry 7035418
Preview
| Coordinates | 7035418.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C51 H63 Br2 Fe N3 O7 P2 |
|---|---|
| Calculated formula | C51 H63 Br2 Fe N3 O7 P2 |
| SMILES | Br[Fe]12(Br)([P](Nc3[n]2c(N[P]21OC([C@@H]1OC(O[C@H]1C(O2)(c1ccccc1)c1ccccc1)(C)C)(c1ccccc1)c1ccccc1)ccc3)(C(C)C)C(C)C)C#[O].O1CCCC1.O1CCCC1 |
| Title of publication | Synthesis and reactivity of TADDOL-based chiral Fe(ii) PNP pincer complexes-solution equilibria between κ(2)P,N- and κ(3)P,N,P-bound PNP pincer ligands. |
| Authors of publication | Holzhacker, Christian; Stöger, Berthold; Carvalho, Maria Deus; Ferreira, Liliana P.; Pittenauer, Ernst; Allmaier, Günter; Veiros, Luis F.; Realista, Sara; Gil, Adrià; Calhorda, Maria José; Müller, Danny; Kirchner, Karl |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2015 |
| Journal volume | 44 |
| Journal issue | 29 |
| Pages of publication | 13071 - 13086 |
| a | 22.454 ± 0.004 Å |
| b | 22.454 ± 0.004 Å |
| c | 10.598 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5343 ± 2 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 7 |
| Space group number | 76 |
| Hermann-Mauguin space group symbol | P 41 |
| Hall space group symbol | P 4w |
| Residual factor for all reflections | 0.0487 |
| Residual factor for significantly intense reflections | 0.0396 |
| Weighted residual factors for significantly intense reflections | 0.0462 |
| Weighted residual factors for all reflections included in the refinement | 0.0475 |
| Goodness-of-fit parameter for significantly intense reflections | 1.89 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.77 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176429 (current) | 2016-02-13 | cif/ (antanas@kurmis) Replacing _cod_chemical_formula_sum_orig tag with _cod_original_formula_sum tag in multiple entries since the replaced tag is deprecated according to the COD CIF dictionary. |
7035418.cif |
| 153203 | 2015-08-08 | cif/ Updating files of 7035416, 7035417, 7035418 Original log message: Adding full bibliography for 7035416--7035418.cif. |
7035418.cif |
| 139244 | 2015-06-16 | cif/ Adding structures of 7035416, 7035417, 7035418 via cif-deposit CGI script. |
7035418.cif |
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