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Information card for entry 4316012
Preview
| Coordinates | 4316012.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C38 H54 Fe2 N12 S2 |
|---|---|
| Calculated formula | C38 H54 Fe2 N12 S2 |
| SMILES | c1cnc2c3cccc4c5n(ccn5)[Fe]56(n12)([n]34)S[Fe]126(n3ccnc3c3cccc(c4n2ccn4)[n]13)S5.[N+](CC)(CC)(CC)CC.[N+](CC)(CC)(CC)CC |
| Title of publication | A Five-Coordinate [2Fe-2S] Cluster |
| Authors of publication | Michael G. G. Fuchs; Sebastian Dechert; Serhiy Demeshko; Ulf Ryde; Franc Meyer |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2010 |
| Journal volume | 49 |
| Pages of publication | 5853 - 5858 |
| a | 11.2144 ± 0.0004 Å |
| b | 14.4686 ± 0.0004 Å |
| c | 13.7454 ± 0.0005 Å |
| α | 90° |
| β | 113.658 ± 0.003° |
| γ | 90° |
| Cell volume | 2042.84 ± 0.13 Å3 |
| Cell temperature | 133 ± 2 K |
| Ambient diffraction temperature | 133 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0282 |
| Residual factor for significantly intense reflections | 0.0263 |
| Weighted residual factors for significantly intense reflections | 0.0699 |
| Weighted residual factors for all reflections included in the refinement | 0.0709 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301837 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
4316012.cif |
| 179240 | 2016-03-23 | cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/60. |
4316012.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4316012.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4316012.cif |
| 9179 | 2011-02-09 | ../uploads/cif-deposit/cod/cif Adding structures of 4316012 via cif-deposit CGI script. |
4316012.cif |
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