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Information card for entry 7005870
Preview
| Coordinates | 7005870.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C15 H11 Br Cl Fe2 N O10 S2 |
|---|---|
| Calculated formula | C15 H11 Br Cl Fe2 N O10 S2 |
| SMILES | [NH+]1(Cc2c(Br)cccc2)C[S]2[Fe]3([Fe]2([S]3C1)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O].Cl(=O)(=O)(=O)[O-] |
| Title of publication | Protonation, electrochemical properties and molecular structures of halogen-functionalized diiron azadithiolate complexes related to the active site of iron-only hydrogenases. |
| Authors of publication | Wang, Fujun; Wang, Mei; Liu, Xiaoyang; Jin, Kun; Dong, Weibing; Sun, Licheng |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2007 |
| Journal issue | 34 |
| Pages of publication | 3812 - 3819 |
| a | 22.953 ± 0.01 Å |
| b | 6.611 ± 0.003 Å |
| c | 15.033 ± 0.006 Å |
| α | 90° |
| β | 104.63 ± 0.03° |
| γ | 90° |
| Cell volume | 2207.2 ± 1.7 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 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 | 0.2075 |
| Residual factor for significantly intense reflections | 0.0865 |
| Weighted residual factors for significantly intense reflections | 0.1479 |
| Weighted residual factors for all reflections included in the refinement | 0.1947 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.961 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179762 (current) | 2016-03-25 | cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/58. |
7005870.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7005870.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7005870.cif |
| 1186 | 2010-06-03 | Adding CIFs from Chem-Comm-2010_20-22/ and Dalton-Trans-2007/ processing. | 7005870.cif |
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Users of the data should acknowledge the original authors of the
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