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Information card for entry 4081363
Preview
| Coordinates | 4081363.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C44 H42 F6 Fe P4 |
|---|---|
| Calculated formula | C44 H42 F6 Fe P4 |
| SMILES | [Fe]12345([P]([C@@H](C[P]1(c1ccccc1)c1ccccc1)C)(c1ccccc1)c1ccccc1)([PH](c1ccccc1)c1ccccc1)[cH]1[cH]2[cH]3[cH]4[cH]51.[P](F)(F)(F)(F)(F)[F-] |
| Title of publication | Tuning the Dissociation of the Fe‒PPh2(OR) Bond in Chiral-at-Metal Complexes [CpFe(Prophos)PPh2(OR)]PF6(R = Me, Et,iPr,tBu). The Preparative Trick of N2Bubbling |
| Authors of publication | Brunner, Henri; Kurosawa, Takaki; Muschiol, Manfred; Tsuno, Takashi; Balázs, Gábor; Bodensteiner, Michael |
| Journal of publication | Organometallics |
| Year of publication | 2013 |
| Journal volume | 32 |
| Journal issue | 17 |
| Pages of publication | 4904 |
| a | 10.594 ± 0.005 Å |
| b | 19.124 ± 0.005 Å |
| c | 20.771 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4208 ± 2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.158 |
| Residual factor for significantly intense reflections | 0.0769 |
| Weighted residual factors for significantly intense reflections | 0.1142 |
| Weighted residual factors for all reflections included in the refinement | 0.1409 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| 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 |
|---|---|---|---|
| 178702 (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 4/08/13. |
4081363.cif |
| 132410 | 2015-02-25 | cod/ (robertas@burundukas) Replaced zero-length value of the tag '_chemical_name_systematic' with '?'. codsql 'select file, chemname from data \ where length(chemname) = 0' -NB \ | perl -ne 'print $1."\n" if /\b(\d{7})\s*$/' \ | codid2file \ | xargs perl -0777 -i -pe 's/\b_chemical_name_systematic \K \s*? ( \n ; \s*? \n ; | '\'' \s* '\'' \s*? ) (?=\n) /" " x8 . "?"/ixmse' |
4081363.cif |
| 126004 | 2014-10-30 | cod/ (saulius@kolibris) Adding full bibliographies to the recently deposited structures from RSS feeds. |
4081363.cif |
| 89214 | 2013-10-09 | cif/ Adding structures of 4081359, 4081360, 4081361, 4081362, 4081363 via cif-deposit CGI script. |
4081363.cif |
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Users of the data should acknowledge the original authors of the
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