Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2236828
Preview
| Coordinates | 2236828.cif |
|---|---|
| Structure factors | 2236828.hkl |
| Original IUCr paper | HTML |
| Chemical name | Tricarbonylbis(1,3-diisopropyl-4,5-dimethylimidazol-2-ylidene)iron |
|---|---|
| Formula | C25 H40 Fe N4 O3 |
| Calculated formula | C25 H40 Fe N4 O3 |
| SMILES | [Fe](C#[O])(C#[O])(C#[O])(=C1N(C(C)C)C(C)=C(N1C(C)C)C)=C1N(C(C)C)C(C)=C(N1C(C)C)C |
| Title of publication | Tricarbonylbis(1,3-diisopropyl-4,5-dimethylimidazol-2-ylidene)iron |
| Authors of publication | Ahmida, Aziza; Flörke, Ulrich; Henkel, Gerald |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 12 |
| Pages of publication | m1556 |
| a | 11.5913 ± 0.0005 Å |
| b | 12.7572 ± 0.0005 Å |
| c | 17.797 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2631.69 ± 0.19 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0363 |
| Residual factor for significantly intense reflections | 0.0333 |
| Weighted residual factors for significantly intense reflections | 0.0801 |
| Weighted residual factors for all reflections included in the refinement | 0.0818 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181290 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/68. |
2236828.cif 2236828.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2236828.cif 2236828.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236828.cif 2236828.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2236828.cif 2236828.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236828.cif 2236828.hkl |
| 71078 | 2013-01-18 | cif/ Adding structures of 2236828 via cif-deposit CGI script. |
2236828.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.