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Information card for entry 4070885
Preview
| Coordinates | 4070885.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | compound (R,R~p~)-3A(HI) |
|---|---|
| Chemical name | (R,Sp)-2-(2-bromophenyl)-1-[1-(N,N-dimethylamino)ethyl]-ferrocene hydroiodide |
| Formula | C20 H23 Br Fe I N |
| Calculated formula | C20 H23 Br Fe I N |
| SMILES | [Fe]12345678([cH]9[cH]4[cH]3[cH]2[cH]19)[c]1([c]5([cH]6[cH]7[cH]81)[C@H]([NH+](C)C)C)c1c(Br)cccc1.[I-] |
| Title of publication | Synthesis, Coordination Behavior, and Use in Asymmetric Hydrogenations of Walphos-Type Ligands |
| Authors of publication | Wang, Yaping; Sturm, Thomas; Steurer, Marianne; Arion, Vladimir B.; Mereiter, Kurt; Spindler, Felix; Weissensteiner, Walter |
| Journal of publication | Organometallics |
| Year of publication | 2008 |
| Journal volume | 27 |
| Journal issue | 6 |
| Pages of publication | 1119 |
| a | 9.433 ± 0.004 Å |
| b | 12.543 ± 0.005 Å |
| c | 17.474 ± 0.007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2067.5 ± 1.5 Å3 |
| Cell temperature | 297 ± 2 K |
| Ambient diffraction temperature | 297 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0353 |
| Residual factor for significantly intense reflections | 0.0288 |
| Weighted residual factors for significantly intense reflections | 0.0732 |
| Weighted residual factors for all reflections included in the refinement | 0.0762 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178597 (current) | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/08. |
4070885.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4070885.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4070885.cif |
| 42820 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4070881, 4070882, 4070883, 4070884, 4070885 via cif-deposit CGI script. |
4070885.cif |
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