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Information card for entry 7042202
Preview
| Coordinates | 7042202.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C26 H22 Cl2 Fe N10 O12 |
|---|---|
| Calculated formula | C26 H22 Cl2 Fe N10 O12 |
| SMILES | [O-]Cl(=O)(=O)=O.[Fe]1234([n]5cccn5c5cc(cc([n]15)n1ccc[n]31)C(=O)OC)[n]1cccn1c1cc(cc([n]21)n1ccc[n]41)C(=O)OC.[O-]Cl(=O)(=O)=O |
| Title of publication | Evidence of crystal packing effects in stabilizing high or low spin states of iron(ii) complexes with functionalized 2,6-bis(pyrazol-1-yl)pyridine ligands. |
| Authors of publication | Bridonneau, Nathalie; Rigamonti, Luca; Poneti, Giordano; Pinkowicz, Dawid; Forni, Alessandra; Cornia, Andrea |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2017 |
| Journal volume | 46 |
| Journal issue | 12 |
| Pages of publication | 4075 - 4085 |
| a | 23.476 ± 0.003 Å |
| b | 10.3734 ± 0.0011 Å |
| c | 15.7959 ± 0.0018 Å |
| α | 90° |
| β | 127.074 ± 0.002° |
| γ | 90° |
| Cell volume | 3069.1 ± 0.6 Å3 |
| Cell temperature | 115 ± 2 K |
| Ambient diffraction temperature | 115 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.035 |
| Residual factor for significantly intense reflections | 0.0318 |
| Weighted residual factors for significantly intense reflections | 0.0872 |
| Weighted residual factors for all reflections included in the refinement | 0.0898 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301850 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/04/ Each referenced PubChem compound corresponds to the full crystal structure. |
7042202.cif |
| 195133 | 2017-04-05 | cif/ Updating files of 7042202, 7042203 Original log message: Adding full bibliography for 7042202--7042203.cif. |
7042202.cif |
| 192473 | 2017-02-23 | cif/ Adding structures of 7042202, 7042203 via cif-deposit CGI script. |
7042202.cif |
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