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Information card for entry 4070707
Preview
| Coordinates | 4070707.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C27 H24 Fe2 N O5 P S2 |
|---|---|
| Calculated formula | C27 H24 Fe2 N O5 P S2 |
| SMILES | CC1NC(C)[S]2[Fe]3(C#[O])(C#[O])([Fe]2(C#[O])(C#[O])(C#[O])[S]13)[P](c1ccccc1)(c1ccccc1)c1ccccc1 |
| Title of publication | Desymmetrized Diiron Azadithiolato Carbonyls: A Step Toward Modeling the Iron-Only Hydrogenases. |
| Authors of publication | Stanley, Jane L.; Heiden, Zachariah M.; Rauchfuss, Thomas B.; Wilson, Scott R.; De Gioia, Luca; Zampella, Guiseppe |
| Journal of publication | Organometallics |
| Year of publication | 2008 |
| Journal volume | 27 |
| Journal issue | 1 |
| Pages of publication | 119 - 125 |
| a | 8.884 ± 0.003 Å |
| b | 10.484 ± 0.004 Å |
| c | 15.902 ± 0.005 Å |
| α | 93.118 ± 0.005° |
| β | 98.856 ± 0.005° |
| γ | 106.601 ± 0.005° |
| Cell volume | 1394.9 ± 0.8 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 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 | 0.1721 |
| Residual factor for significantly intense reflections | 0.0715 |
| Weighted residual factors for significantly intense reflections | 0.1365 |
| Weighted residual factors for all reflections included in the refinement | 0.1717 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.934 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176432 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4070707.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4070707.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4070707.cif |
| 42654 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4070706, 4070707, 4070708 via cif-deposit CGI script. |
4070707.cif |
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Users of the data should acknowledge the original authors of the
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