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Information card for entry 4071550
Preview
| Coordinates | 4071550.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C52 H30 Fe6 O18 P2 S4 |
|---|---|
| Calculated formula | C52 H30 Fe6 O18 P2 S4 |
| SMILES | c1(ccccc1)[P]1(c2ccccc2)[Fe]2([Fe]1([S]2Cc1c(cc2c(c1)C[S]1[Fe]3([Fe]1([S]3C2)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])C[S]1[Fe]2([Fe]1([P]2(c1ccccc1)c1ccccc1)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O] |
| Title of publication | Novel μ-CO-Containing Butterfly Fe/S Cluster Anions Generated from Tetrathiols, Fe3(CO)12, and Et3N: Their Reactions with Electrophiles To Give Neutral Butterfly Fe/S Cluster Complexes |
| Authors of publication | Song, Li-Cheng; Fang, Xiao-Niu; Li, Chang-Gong; Yan, Jing; Bao, Hai-Lin; Hu, Qing-Mei |
| Journal of publication | Organometallics |
| Year of publication | 2008 |
| Journal volume | 27 |
| Journal issue | 13 |
| Pages of publication | 3225 |
| a | 12.876 ± 0.001 Å |
| b | 14.8611 ± 0.0011 Å |
| c | 17.0223 ± 0.0013 Å |
| α | 103.426 ± 0.001° |
| β | 94.687 ± 0.001° |
| γ | 108.111 ± 0.001° |
| Cell volume | 2969.2 ± 0.4 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1268 |
| Residual factor for significantly intense reflections | 0.0482 |
| Weighted residual factors for significantly intense reflections | 0.0707 |
| Weighted residual factors for all reflections included in the refinement | 0.0786 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178604 (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 4/07/15. |
4071550.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4071550.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4071550.cif |
| 43911 | 2012-03-15 | ../uploads/cif-deposit/cod/cif Adding structures of 4071550 via cif-deposit CGI script. |
4071550.cif |
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Users of the data should acknowledge the original authors of the
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