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Information card for entry 7112700
Preview
| Coordinates | 7112700.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C76 H44 Cl6 Fe2 N12 O9 |
|---|---|
| Calculated formula | C76 H44 Cl6 Fe2 N12 O9 |
| SMILES | [Fe]123(O[Fe]456n7c8cc(N(=O)=O)c7C(=c7n4c(cc7)=C(c4[n]5c(cc4)=C(c4n6c8cc4N(=O)=O)c4ccccc4)c4ccccc4)c4ccccc4)n4c5cc(N(=O)=O)c4C(=c4n1c(cc4)=C(c1[n]2c(cc1)=C(c1n3c5cc1N(=O)=O)c1ccccc1)c1ccccc1)c1ccccc1.ClC(Cl)Cl.ClC(Cl)Cl |
| Title of publication | Nitration of iron corrolates: further evidence for non-innocence of the corrole ligand. |
| Authors of publication | Stefanelli, Manuela; Nardis, Sara; Tortora, Luca; Fronczek, Frank R.; Smith, Kevin M.; Licoccia, Silvia; Paolesse, Roberto |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2011 |
| Journal volume | 47 |
| Journal issue | 14 |
| Pages of publication | 4255 - 4257 |
| a | 15.724 ± 0.002 Å |
| b | 15.777 ± 0.002 Å |
| c | 16.522 ± 0.002 Å |
| α | 77.023 ± 0.007° |
| β | 70.848 ± 0.006° |
| γ | 61.863 ± 0.005° |
| Cell volume | 3402.3 ± 0.8 Å3 |
| Cell temperature | 90 ± 0.5 K |
| Ambient diffraction temperature | 90 ± 0.5 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 | 0.1074 |
| Residual factor for significantly intense reflections | 0.0633 |
| Weighted residual factors for significantly intense reflections | 0.1579 |
| Weighted residual factors for all reflections included in the refinement | 0.1784 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7112700.cif |
| 180241 | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/27. |
7112700.cif |
| 111794 | 2014-04-28 | cif/ Adding structures of 7112700 via cif-deposit CGI script. |
7112700.cif |
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