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Information card for entry 4084074
Preview
| Coordinates | 4084074.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | [FeBr(CO)(2a)]SbF6 (cis-11a) |
|---|---|
| Formula | C35 H34 Br F6 Fe N2 O P2 Sb |
| Calculated formula | C35 H34 Br F6 Fe N2 O P2 Sb |
| SMILES | [Fe]123(Br)([P@@]4(c5c(C=[N]2[C@@H]2[C@@H]([N]3=Cc3c([P@@]1(CC4)c1ccccc1)cccc3)CCCC2)cccc5)c1ccccc1)C#[O].[Sb](F)(F)(F)(F)(F)[F-] |
| Title of publication | Chiral Macrocyclic N2P2Ligands and Iron(II): A Marriage of Interest |
| Authors of publication | Bigler, Raphael; Otth, Elisabeth; Mezzetti, Antonio |
| Journal of publication | Organometallics |
| Year of publication | 2014 |
| Journal volume | 33 |
| Journal issue | 15 |
| Pages of publication | 4086 |
| a | 10.2747 ± 0.0006 Å |
| b | 16.0208 ± 0.0009 Å |
| c | 21.1717 ± 0.0012 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3485.1 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 9 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0689 |
| Residual factor for significantly intense reflections | 0.052 |
| Weighted residual factors for significantly intense reflections | 0.1328 |
| Weighted residual factors for all reflections included in the refinement | 0.1426 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178729 (current) | 2016-03-21 | cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/40. |
4084074.cif |
| 123086 | 2014-09-06 | cif/ Updating files of 4084068, 4084069, 4084070, 4084071, 4084072, 4084073, 4084074 Original log message: Adding full bibliography for 4084068--4084074.cif. |
4084074.cif |
| 120704 | 2014-07-24 | cif/ Adding structures of 4084068, 4084069, 4084070, 4084071, 4084072, 4084073, 4084074 via cif-deposit CGI script. |
4084074.cif |
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Users of the data should acknowledge the original authors of the
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