Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4072972
Preview
| Coordinates | 4072972.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H18 Fe2 N4 O4 S2 |
|---|---|
| Calculated formula | C16 H18 Fe2 N4 O4 S2 |
| SMILES | C(#[O])[Fe]123(=C4N(C=CN4C)CN4C=1N(C=C4)C)[S]1CCC[S]2[Fe]31(C#[O])(C#[O])C#[O] |
| Title of publication | N-Heterocyclic Carbene Ligands in Nonsymmetric Diiron Models of Hydrogenase Active Sites |
| Authors of publication | Morvan, Didier; Capon, Jean-François; Gloaguen, Frédéric; Le Goff, Alan; Marchivie, Mathieu; Michaud, François; Schollhammer, Philippe; Talarmin, Jean; Yaouanc, Jean-Jacques; Pichon, Roger; Kervarec, Nelly |
| Journal of publication | Organometallics |
| Year of publication | 2007 |
| Journal volume | 26 |
| Journal issue | 8 |
| Pages of publication | 2042 |
| a | 12.5398 ± 0.0007 Å |
| b | 10.9309 ± 0.0007 Å |
| c | 14.5834 ± 0.0006 Å |
| α | 90° |
| β | 91.601 ± 0.005° |
| γ | 90° |
| Cell volume | 1998.19 ± 0.19 Å3 |
| Cell temperature | 170 ± 2 K |
| Ambient diffraction temperature | 170 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0594 |
| Residual factor for significantly intense reflections | 0.0393 |
| Weighted residual factors for significantly intense reflections | 0.08 |
| Weighted residual factors for all reflections included in the refinement | 0.0875 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178618 (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 4/07/29. |
4072972.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4072972.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4072972.cif |
| 46091 | 2012-03-21 | ../uploads/cif-deposit/cod/cif Adding structures of 4072972 via cif-deposit CGI script. |
4072972.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.