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Information card for entry 7033202
Preview
| Coordinates | 7033202.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C64 H96 Fe2 N6 Se2 |
|---|---|
| Calculated formula | C64 H96 Fe2 N6 Se2 |
| SMILES | C1(=[N]([Fe]23(N1c1c(cccc1C(C)C)C(C)C)[Se][Fe]12([N](=C(N1c1c(cccc1C(C)C)C(C)C)N1[C@H](CCC[C@H]1C)C)c1c(cccc1C(C)C)C(C)C)[Se]3)c1c(cccc1C(C)C)C(C)C)N1[C@@H](CCC[C@@H]1C)C |
| Title of publication | Neutral diiron(III) complexes with Fe₂(μ-E)₂ (E = O, S, Se) core structures: reactivity of an iron(I) dimer towards chalcogens. |
| Authors of publication | Fohlmeister, Lea; Vignesh, Kuduva R.; Winter, Florian; Moubaraki, Boujemaa; Rajaraman, Gopalan; Pöttgen, Rainer; Murray, Keith S.; Jones, Cameron |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2015 |
| Journal volume | 44 |
| Journal issue | 4 |
| Pages of publication | 1700 - 1708 |
| a | 10.64 ± 0.002 Å |
| b | 11.02 ± 0.002 Å |
| c | 15.8 ± 0.003 Å |
| α | 70.48 ± 0.03° |
| β | 70.7 ± 0.03° |
| γ | 69.44 ± 0.03° |
| Cell volume | 1586.5 ± 0.7 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0323 |
| Residual factor for significantly intense reflections | 0.0313 |
| Weighted residual factors for significantly intense reflections | 0.0789 |
| Weighted residual factors for all reflections included in the refinement | 0.0795 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 0.7108 Å |
| Diffraction radiation type | Synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301849 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
7033202.cif |
| 180038 | 2016-03-25 | cif/7/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/03/32. |
7033202.cif |
| 133249 | 2015-03-06 | cif/ Updating files of 7033200, 7033201, 7033202 Original log message: Adding full bibliography for 7033200--7033202.cif. |
7033202.cif |
| 127799 | 2014-11-22 | cif/ Adding structures of 7033200, 7033201, 7033202 via cif-deposit CGI script. |
7033202.cif |
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