Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4083821
Preview
| Coordinates | 4083821.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C25 H24 Fe2 N2 |
|---|---|
| Calculated formula | C25 H24 Fe2 N2 |
| SMILES | [Fe]12345678([c]9([cH]4[cH]3[cH]2[c]19C=C)/N=C/N[c]12[Fe]349%10%11%12%13([c]1([cH]3[cH]4[cH]29)C=C)[cH]1[cH]%13[cH]%12[cH]%11[cH]%101)[cH]1[cH]8[cH]7[cH]6[cH]51 |
| Title of publication | A Novel Chiral Ferrocene-Based Amidine/Amidinato Ligand and Its Rhodium Complexes |
| Authors of publication | Bertogg, Andreas; Togni, Antonio |
| Journal of publication | Organometallics |
| Year of publication | 2006 |
| Journal volume | 25 |
| Journal issue | 3 |
| Pages of publication | 622 - 630 |
| a | 13.4972 ± 0.0009 Å |
| b | 11.6567 ± 0.0008 Å |
| c | 13.6483 ± 0.0009 Å |
| α | 90° |
| β | 109.357 ± 0.001° |
| γ | 90° |
| Cell volume | 2025.9 ± 0.2 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0529 |
| Residual factor for significantly intense reflections | 0.0464 |
| Weighted residual factors for significantly intense reflections | 0.1026 |
| Weighted residual factors for all reflections included in the refinement | 0.1056 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.975 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Duplicate of | 4074734 |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 209869 (current) | 2018-08-17 | cif/4/ Updating bibliography in entries 4074734-4074735, 4083821. Marking entry 4083821 as a duplicate of entry 4074734. |
4083821.cif |
| 178727 | 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 4/08/38. |
4083821.cif |
| 169182 | 2015-10-18 | cif/4: Fixing Z values and formulae |
4083821.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 {}' |
4083821.cif |
| 118757 | 2014-06-30 | cif/ Adding structures of 4083821 via cif-deposit CGI script. |
4083821.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.