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Information card for entry 4070702
Preview
| Coordinates | 4070702.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C27 H22 Fe2 N O7 P S2 |
|---|---|
| Calculated formula | C27 H22 Fe2 N O7 P S2 |
| SMILES | [Fe]12([Fe]3([S]1CN(C[S]23)c1ccc(cc1)C(=O)OC)([PH](c1ccccc1)c1ccccc1)(C#[O])C#[O])(C#[O])(C#[O])C#[O] |
| Title of publication | Investigations on the Active Site Models of [FeFe]-Hydrogenases: Synthesis, Structure, and Properties of N-Functionalized Azadithiolatodiiron Complexes Containing Mono- and Diphosphine Ligands |
| Authors of publication | Song, Li-Cheng; Wang, Hu-Ting; Ge, Jian-Hua; Mei, Shu-Zhen; Gao, Jie; Wang, Liang-Xing; Gai, Bin; Zhao, Li-Qun; Yan, Jing; Wang, Yong-Zhen |
| Journal of publication | Organometallics |
| Year of publication | 2008 |
| Journal volume | 27 |
| Journal issue | 7 |
| Pages of publication | 1409 |
| a | 9.679 ± 0.003 Å |
| b | 12.785 ± 0.005 Å |
| c | 12.908 ± 0.004 Å |
| α | 71.734 ± 0.011° |
| β | 68.835 ± 0.013° |
| γ | 77.581 ± 0.013° |
| Cell volume | 1405.1 ± 0.8 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 2 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 | 0.0441 |
| Residual factor for significantly intense reflections | 0.0354 |
| Weighted residual factors for significantly intense reflections | 0.0744 |
| Weighted residual factors for all reflections included in the refinement | 0.0785 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178596 (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 4/07/07. |
4070702.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4070702.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4070702.cif |
| 42650 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4070702 via cif-deposit CGI script. |
4070702.cif |
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Users of the data should acknowledge the original authors of the
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