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Information card for entry 4117771
Preview
| Coordinates | 4117771.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C44 H50 Cl2 Fe2 P4 |
|---|---|
| Calculated formula | C44 H50 Cl2 Fe2 P4 |
| Title of publication | Synthesis, Characterization, and Reactivity of Fe Complexes Containing Cyclic Diazadiphosphine Ligands: The Role of the Pendant Base in Heterolytic Cleavage of H2 |
| Authors of publication | Tianbiao Liu; Shentan Chen; Molly J. O'Hagan; Mary Rakowski DuBois; R. Morris Bullock; Daniel L. DuBois |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2012 |
| Journal volume | 134 |
| Pages of publication | 6257 - 6272 |
| a | 9.4452 ± 0.0003 Å |
| b | 13.8524 ± 0.0004 Å |
| c | 15.8369 ± 0.0005 Å |
| α | 90° |
| β | 106.667 ± 0.001° |
| γ | 90° |
| Cell volume | 1985.03 ± 0.11 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 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 | 0.0319 |
| Residual factor for significantly intense reflections | 0.0258 |
| Weighted residual factors for significantly intense reflections | 0.0907 |
| Weighted residual factors for all reflections included in the refinement | 0.0983 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.795 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4117771.cif |
| 178948 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/77. |
4117771.cif |
| 74896 | 2013-03-05 | cif/ Adding structures of 4117771 via cif-deposit CGI script. |
4117771.cif |
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Users of the data should acknowledge the original authors of the
structural data.