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Information card for entry 4339669
Preview
| Coordinates | 4339669.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C36 H50 Ce3 Mn2 N6 O30 |
|---|---|
| Calculated formula | C36 H50 Ce3 Mn2 N6 O30 |
| SMILES | C1(C)=[O][Mn]2345[O]6[Ce]789%10([O]2[Ce]2%11%12([O]3[Ce]3%13%146([O]8[Mn]([O]23)([O]%10%11)(OC(=[O]%12)C)([O]=C(C)O9)[O]=C(C)O%13)([O]=c2cccc([nH]2)C)(OC(=[O]4)C)[O]=N(=O)O%14)(O1)([O]=c1[nH]c(ccc1)C)[O]=c1[nH]c(ccc1)C)(OC(=[O]5)C)([O]=N(=O)O7)[O]=c1cccc([nH]1)C.O.O |
| Title of publication | Mixed transition metal-lanthanide complexes at high oxidation states: heteronuclear CeIVMnIV clusters. |
| Authors of publication | Tasiopoulos, Anastasios J.; Milligan, Jr, Paul L; Abboud, Khalil A.; O'Brien, Ted A; Christou, George |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2007 |
| Journal volume | 46 |
| Journal issue | 23 |
| Pages of publication | 9678 - 9691 |
| a | 22.6707 ± 0.0012 Å |
| b | 14.8735 ± 0.0008 Å |
| c | 15.7286 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5303.6 ± 0.5 Å3 |
| Cell temperature | 133 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 41 |
| Hermann-Mauguin space group symbol | A e a 2 |
| Hall space group symbol | A 2 -2ab |
| Residual factor for all reflections | 0.0256 |
| Residual factor for significantly intense reflections | 0.025 |
| Weighted residual factors for significantly intense reflections | 0.0661 |
| Weighted residual factors for all reflections included in the refinement | 0.0666 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301839 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure. |
4339669.cif |
| 264242 | 2021-04-16 | cif/4 Fixing some Z values and formulae |
4339669.cif |
| 179499 | 2016-03-23 | cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/96. |
4339669.cif |
| 117465 | 2014-06-15 | cif/ Adding structures of 4339669 via cif-deposit CGI script. |
4339669.cif |
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