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Information card for entry 7052766
Preview
| Coordinates | 7052766.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C34 H40 Fe6 Hg2 I2 N2 O18 S2 |
|---|---|
| Calculated formula | C34 H40 Fe6 Hg2 I2 N2 O18 S2 |
| SMILES | C([Fe]123(C#[O])(C#[O])[S]4[Fe]1(C#[O])(C#[O])(C#[O])([Fe]24(C#[O])(C#[O])C#[O])[Hg]13[I][Hg]2([I]1)[Fe]13(C#[O])(C#[O])(C#[O])[S]4[Fe]21(C#[O])(C#[O])(C#[O])[Fe]34(C#[O])(C#[O])C#[O])#[O].[N+](CC)(CC)(CC)CC.[N+](CC)(CC)(CC)CC |
| Title of publication | Reactions of the μ3-sulfido triiron cluster [SFe3(CO)9]2− with functionalized organic halides and mercury salts: selective reactivity, electrochemistry, and theoretical calculations |
| Authors of publication | Miu, Chia-Yeh; Chi, Hsin-Hung; Chen, Szu-Wei; Cherng, Jiann-Jang; Hsu, Miao-Hsing; Huang, Yu-Xin; Shieh, Minghuey |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2011 |
| Journal volume | 35 |
| Journal issue | 11 |
| Pages of publication | 2442 |
| a | 9.3653 ± 0.0002 Å |
| b | 11.1757 ± 0.0002 Å |
| c | 13.0749 ± 0.0002 Å |
| α | 91.087 ± 0.001° |
| β | 94.62 ± 0.001° |
| γ | 103.512 ± 0.001° |
| Cell volume | 1325.26 ± 0.04 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0373 |
| Residual factor for significantly intense reflections | 0.0331 |
| Weighted residual factors for significantly intense reflections | 0.0844 |
| Weighted residual factors for all reflections included in the refinement | 0.0867 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.088 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180081 (current) | 2016-03-26 | cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/27. |
7052766.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7052766.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7052766.cif |
| 30101 | 2011-11-09 | ../uploads/cif-deposit/cod/cif Adding structures of 7052762, 7052763, 7052764, 7052765, 7052766 via cif-deposit CGI script. |
7052766.cif |
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Users of the data should acknowledge the original authors of the
structural data.