Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4084068
Preview
| Coordinates | 4084068.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 1a |
|---|---|
| Formula | C34 H34 N2 P2 |
| Calculated formula | C34 H34 N2 P2 |
| SMILES | P1(c2c(C=N[C@@H]3[C@@H](N=Cc4c(P(CC1)c1ccccc1)cccc4)CCCC3)cccc2)c1ccccc1 |
| 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 | 8.516 ± 0.0009 Å |
| b | 12.3755 ± 0.0014 Å |
| c | 27.166 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2863 ± 0.5 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0926 |
| Residual factor for significantly intense reflections | 0.0513 |
| Weighted residual factors for significantly intense reflections | 0.0866 |
| Weighted residual factors for all reflections included in the refinement | 0.0982 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.828 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301831 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/08/ Each referenced PubChem compound corresponds to the full crystal structure. |
4084068.cif |
| 178729 | 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. |
4084068.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 {}' |
4084068.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. |
4084068.cif |
| 120704 | 2014-07-24 | cif/ Adding structures of 4084068, 4084069, 4084070, 4084071, 4084072, 4084073, 4084074 via cif-deposit CGI script. |
4084068.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.