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Information card for entry 7200334
Preview
| Coordinates | 7200334.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C56 H38 Br2 Fe2 N10 S8 |
|---|---|
| Calculated formula | C56 H38 Br2 Fe2 N10 S8 |
| SMILES | c12c(nc3c(cccc3)n1)S[Fe]13(S2)Sc2nc4c(nc2[S]1[Fe]12(Sc5c(nc6c(cccc6)n5)S1)Sc1nc5c(nc1[S]32)cccc5)cccc4.Brc1ccc(cc1)C[n+]1ccccc1.[n+]1(ccccc1)Cc1ccc(Br)cc1 |
| Title of publication | Cation and ligand roles in the coordination of FeIII bisdithiolene complexes; the crystal structures of (BrBzPy)2[Fe(qdt)2]2 and [Fe(α-tpdt)2]22− salts |
| Authors of publication | Neves, Ana Isabel Soares; Santos, Isabel Cordeiro; Belo, Dulce; Almeida, Manuel |
| Journal of publication | CrystEngComm |
| Year of publication | 2009 |
| Journal volume | 11 |
| Journal issue | 6 |
| Pages of publication | 1046 |
| a | 7.3129 ± 0.0004 Å |
| b | 11.4865 ± 0.0007 Å |
| c | 17.0461 ± 0.0011 Å |
| α | 100.625 ± 0.003° |
| β | 98.672 ± 0.003° |
| γ | 106.991 ± 0.003° |
| Cell volume | 1313.6 ± 0.14 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0933 |
| Residual factor for significantly intense reflections | 0.0424 |
| Weighted residual factors for significantly intense reflections | 0.0723 |
| Weighted residual factors for all reflections included in the refinement | 0.0812 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.903 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180334 (current) | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/03. |
7200334.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7200334.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7200334.cif |
| 1167 | 2010-05-13 | cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19. |
7200334.cif |
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