Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1518418
Preview
| Coordinates | 1518418.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | [Fe(CNPh)(1a)]BF4)2 |
|---|---|
| Formula | C48 H44 B2 F8 Fe N4 P2 |
| Calculated formula | C48 H44 B2 F8 Fe N4 P2 |
| SMILES | [Fe]123([P@@]4(c5c(C=[N]2[C@@H]2[C@@H]([N]3=Cc3c([P@@]1(CC4)c1ccccc1)cccc3)CCCC2)cccc5)c1ccccc1)(C#[N]c1ccccc1)C#[N]c1ccccc1.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-] |
| Title of publication | Isonitrile iron(II) complexes with chiral N2P2 macrocycles in the enantioselective transfer hydrogenation of ketones. |
| Authors of publication | Bigler, Raphael; Mezzetti, Antonio |
| Journal of publication | Organic letters |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 24 |
| Pages of publication | 6460 - 6463 |
| a | 9.834 ± 0.0006 Å |
| b | 19.1669 ± 0.0011 Å |
| c | 12.3417 ± 0.0007 Å |
| α | 90° |
| β | 106.885 ± 0.001° |
| γ | 90° |
| Cell volume | 2226 ± 0.2 Å3 |
| Cell temperature | 99 ± 2 K |
| Ambient diffraction temperature | 99 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0333 |
| Residual factor for significantly intense reflections | 0.029 |
| Weighted residual factors for significantly intense reflections | 0.0708 |
| Weighted residual factors for all reflections included in the refinement | 0.073 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1518418.cif |
| 131516 | 2015-02-08 | cif/ Updating files of 1518418 Original log message: Adding full bibliography for 1518418.cif. |
1518418.cif |
| 130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
1518418.cif |
| 128687 | 2014-12-13 | cif/ Adding structures of 1518418 via cif-deposit CGI script. |
1518418.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.