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Information card for entry 4302940
Preview
| Coordinates | 4302940.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C56 H62 Cl12 Fe2 N4 O8 |
|---|---|
| Calculated formula | C56 H62 Cl12 Fe2 N4 O8 |
| SMILES | ClCCl.[Fe]12345[O]([Fe]67(Oc8c(O6)c(Cl)c(Cl)c(Cl)c8Cl)([O]1CC[N]5=C(c1ccccc1)c1c(O3)cccc1)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1O7)CC[N]4=C(c1ccccc1)c1ccccc1O2.[NH+](CC)(CC)CC.[NH+](CC)(CC)CC.ClCCl |
| Title of publication | New Family of Ferric Spin Clusters Incorporating Redox-Activeortho-Dioxolene Ligands |
| Authors of publication | Yanyan Mulyana; Ayman Nafady; Arindam Mukherjee; Roland Bircher; Boujemaa Moubaraki; Keith S. Murray; Alan M. Bond; Brendan F. Abrahams; Colette Boskovic |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2009 |
| Journal volume | 48 |
| Pages of publication | 7765 - 7781 |
| a | 18.315 ± 0.003 Å |
| b | 18.744 ± 0.002 Å |
| c | 19.976 ± 0.003 Å |
| α | 90° |
| β | 115.828 ± 0.002° |
| γ | 90° |
| Cell volume | 6172.6 ± 1.5 Å3 |
| Cell temperature | 130 ± 2 K |
| Ambient diffraction temperature | 130 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0837 |
| Residual factor for significantly intense reflections | 0.0705 |
| Weighted residual factors for significantly intense reflections | 0.1802 |
| Weighted residual factors for all reflections included in the refinement | 0.1924 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.077 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301836 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/30/ Each referenced PubChem compound corresponds to the full crystal structure. |
4302940.cif |
| 179067 | 2016-03-22 | cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/29. |
4302940.cif |
| 120081 | 2014-07-12 | Adding DOIs to range 4/30 structures. | 4302940.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4302940.cif |
| 1125 | 2010-04-25 | cif/4/ Adding CIFs for the Inorg-Chem-2009_11-24 deposition. |
4302940.cif |
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