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Information card for entry 1519609
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| Coordinates | 1519609.cif |
|---|
| Formula | C48 H59 Cl6 Fe4 N24 O35.5 |
|---|---|
| Calculated formula | C48 H40 Cl6 Fe4 N24 O35.5 |
| SMILES | [Fe]1234([OH2])[OH][Fe]567([OH2])[n]8ccccc8C(N)=[N]5[N]5[Fe]89%10([OH2])(O[Fe]%11%12%13%14([OH2])[N]([N]3=C(N)c3[n]1cccc3)=C(N)c1[n]%11c(ccc1)c1[n]%12c(ccc1)C(N)=[N]%13N=C([O]4%14)c1[n]2cccc1)[n]1c(C=5N)cccc1c1[n]8c(ccc1)C(N)=[N]9N=C([O]6%10)c1[n]7cccc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O.O.O.O.O.O |
| Title of publication | C48H59Cl6Fe4N24O35.50 |
| Authors of publication | Matthews, Craig J.; Horton, Peter N.; Hursthouse, Michael B.; Davis, Lisa |
| Journal of publication | Crystal Structure Report Archive |
| Year of publication | 2004 |
| Pages of publication | 993 |
| a | 14.668 ± 0.005 Å |
| b | 19.628 ± 0.005 Å |
| c | 25.461 ± 0.005 Å |
| α | 90 ± 0.005° |
| β | 93.882 ± 0.005° |
| γ | 90 ± 0.005° |
| Cell volume | 7313 ± 3 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.1105 |
| Residual factor for significantly intense reflections | 0.0724 |
| Weighted residual factors for significantly intense reflections | 0.1642 |
| Weighted residual factors for all reflections included in the refinement | 0.1817 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.072 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176429 (current) | 2016-02-13 | cif/ (antanas@kurmis) Replacing _cod_chemical_formula_sum_orig tag with _cod_original_formula_sum tag in multiple entries since the replaced tag is deprecated according to the COD CIF dictionary. |
1519609.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
1519609.cif |
| 136217 | 2015-05-13 | cif/ Adding structures of 1519609 via cif-deposit CGI script. |
1519609.cif |
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Users of the data should acknowledge the original authors of the
structural data.