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Information card for entry 4086250
Preview
| Coordinates | 4086250.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C88 H88 B2 Fe2 K2 N12 O4 |
|---|---|
| Calculated formula | C88 H88 B2 Fe2 K2 N12 O4 |
| Title of publication | Low-Valent Iron Carbonyl Complexes with a Tripodal Carbene Ligand |
| Authors of publication | Hickey, Anne K.; Chen, Chun-Hsing; Pink, Maren; Smith, Jeremy M. |
| Journal of publication | Organometallics |
| Year of publication | 2015 |
| Journal volume | 34 |
| Journal issue | 18 |
| Pages of publication | 4560 |
| a | 12.1967 ± 0.0004 Å |
| b | 13.3189 ± 0.0005 Å |
| c | 14.1835 ± 0.0007 Å |
| α | 70.683 ± 0.002° |
| β | 64.984 ± 0.003° |
| γ | 73.397 ± 0.002° |
| Cell volume | 1941.5 ± 0.14 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0713 |
| Residual factor for significantly intense reflections | 0.0454 |
| Weighted residual factors for all reflections | 0.1178 |
| Weighted residual factors for significantly intense reflections | 0.1096 |
| Weighted residual factors for all reflections included in the refinement | 0.1178 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9484 |
| 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. |
4086250.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
4086250.cif |
| 160424 | 2015-10-06 | cif/ Adding structures of 4086245, 4086246, 4086247, 4086248, 4086249, 4086250 via cif-deposit CGI script. |
4086250.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.