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Information card for entry 4078784
Preview
| Coordinates | 4078784.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C66 H49 Cl4 Fe2 N4 O5 P S2 |
|---|---|
| Calculated formula | C66 H49 Cl4 Fe2 N4 O5 P S2 |
| SMILES | [Fe]12([Fe]3([S]1CCC[S]23)(C#[O])(C#[O])C#[O])([P](c1ccccc1)(c1ccccc1)c1ccc(cc1)C1=c2[nH]c(=C(c3nc(=C(c4[nH]c(cc4)C(=c4nc1cc4)c1ccccc1)c1ccccc1)cc3)c1ccccc1)cc2)(C#[O])C#[O].ClCCl.ClCCl |
| Title of publication | Synthesis, Structural Characterization, and Properties of Some Functionalized Phosphine-Containing Diiron Complexes As Models for the Active Site of [FeFe]-Hydrogenases |
| Authors of publication | Song, Li-Cheng; Wang, Liang-Xing; Jia, Guo-Jun; Li, Qian-Li; Ming, Jiang-Bo |
| Journal of publication | Organometallics |
| Year of publication | 2012 |
| Journal volume | 31 |
| Journal issue | 14 |
| Pages of publication | 5081 |
| a | 15.0944 ± 0.0006 Å |
| b | 8.8897 ± 0.0003 Å |
| c | 46.427 ± 0.002 Å |
| α | 90° |
| β | 97.235 ± 0.002° |
| γ | 90° |
| Cell volume | 6180.2 ± 0.4 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 2 K |
| Number of distinct elements | 8 |
| 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 | 0.0857 |
| Residual factor for significantly intense reflections | 0.0734 |
| Weighted residual factors for significantly intense reflections | 0.1683 |
| Weighted residual factors for all reflections included in the refinement | 0.1773 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.12 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178676 (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 4/07/87. |
4078784.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4078784.cif |
| 66395 | 2012-09-09 | cif/ Adding structures of 4078783, 4078784, 4078785 via cif-deposit CGI script. |
4078784.cif |
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Users of the data should acknowledge the original authors of the
structural data.