Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4068303
Preview
| Coordinates | 4068303.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C28 H24 Cl2 Fe N2 |
|---|---|
| Calculated formula | C28 H24 Cl2 Fe N2 |
| SMILES | [Fe]1(Cl)(Cl)[N](=C(c2ccccc2)c2ccccc2)CC[N]1=C(c1ccccc1)c1ccccc1 |
| Title of publication | Electron-Deficient Iron Alkyl Complexes Supported by Diimine Ligand (Ph2CN)2C2H4: Evidence for Reversible Ethylene Binding |
| Authors of publication | Volbeda, Jeroen; Meetsma, Auke; Bouwkamp, Marco W. |
| Journal of publication | Organometallics |
| Year of publication | 2009 |
| Journal volume | 28 |
| Journal issue | 1 |
| Pages of publication | 209 |
| a | 10.8649 ± 0.001 Å |
| b | 36.857 ± 0.003 Å |
| c | 12.3444 ± 0.0012 Å |
| α | 90° |
| β | 96.9274 ± 0.0017° |
| γ | 90° |
| Cell volume | 4907.2 ± 0.8 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 1 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0772 |
| Residual factor for significantly intense reflections | 0.046 |
| Weighted residual factors for significantly intense reflections | 0.0951 |
| Weighted residual factors for all reflections included in the refinement | 0.1067 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.994 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178573 (current) | 2016-03-21 | cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/83. |
4068303.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' |
4068303.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4068303.cif |
| 39636 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4068303 via cif-deposit CGI script. |
4068303.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.