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Information card for entry 7020810
Preview
| Coordinates | 7020810.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C32 H62 Fe2 N6 O18 Y2 |
|---|---|
| Calculated formula | C32 H62 Fe2 N6 O18 Y2 |
| SMILES | C1C[O]2CC[O]3[Y]456782[O]1[Fe]12(N=N#N)([OH]4[Y]49%10%11%12([OH]5[Fe](N=N#N)([O]4CC[O]%10CC[O]%11CC[O]1%12)([O]6CC3)([O]=C(C(C)(C)C)O7)[O]=C(O9)C(C)(C)C)OC(C(C)(C)C)=[O]2)[O]=C(O8)C(C)(C)C |
| Title of publication | Body-wing swapping in butterfly {Fe(III)2Ln(III)2} coordination clusters with triethylene glycol as ligand. |
| Authors of publication | Peng, Guo; Kostakis, George E.; Lan, Yanhua; Powell, Annie K. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2013 |
| Journal volume | 42 |
| Journal issue | 1 |
| Pages of publication | 46 - 49 |
| a | 17.9932 ± 0.0008 Å |
| b | 11.5546 ± 0.0007 Å |
| c | 21.7382 ± 0.0011 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4519.5 ± 0.4 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0686 |
| Residual factor for significantly intense reflections | 0.0539 |
| Weighted residual factors for significantly intense reflections | 0.1193 |
| Weighted residual factors for all reflections included in the refinement | 0.1279 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301848 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
7020810.cif |
| 179913 | 2016-03-25 | cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/08. |
7020810.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7020810.cif |
| 73675 | 2013-02-21 | cif/ Adding structures of 7020810, 7020811, 7020812, 7020813 via cif-deposit CGI script. |
7020810.cif |
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