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Information card for entry 4329128
Preview
| Coordinates | 4329128.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | compound 1 |
|---|---|
| Formula | C40 H44 Cl2 Cu2 N4 O14 S2 |
| Calculated formula | C40 H44 Cl2 Cu2 N4 O14 S2 |
| SMILES | C1(=C(C(C)=[O][Cu]2(O1)([n]1c(c3[n]2cccc3)cccc1)[O]=S(C)C)c1ccc(C2=C(C)O[Cu]3([n]4c(c5[n]3cccc5)cccc4)([O]=C2C)[O]=S(C)C)cc1)C.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O |
| Title of publication | Dinuclear Cu(II) Complexes of Isomeric Bis-(3-acetylacetonate)benzene Ligands: Synthesis, Structure, and Magnetic Properties |
| Authors of publication | Marzio Rancan; Alessandro Dolmella; Roberta Seraglia; Simonetta Orlandi; Silvio Quici; Lorenzo Sorace; Dante Gatteschi; Lidia Armelao |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2012 |
| Journal volume | 51 |
| Pages of publication | 5409 - 5416 |
| a | 11.0255 ± 0.0003 Å |
| b | 11.1307 ± 0.0003 Å |
| c | 12.0879 ± 0.0003 Å |
| α | 104.425 ± 0.002° |
| β | 103.075 ± 0.002° |
| γ | 108.667 ± 0.002° |
| Cell volume | 1283.2 ± 0.07 Å3 |
| Cell temperature | 123.15 K |
| Ambient diffraction temperature | 123.15 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.048 |
| Residual factor for significantly intense reflections | 0.0353 |
| Weighted residual factors for significantly intense reflections | 0.1023 |
| Weighted residual factors for all reflections included in the refinement | 0.1057 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.987 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301838 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/32/ Each referenced PubChem compound corresponds to the full crystal structure. |
4329128.cif |
| 179394 | 2016-03-23 | cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/91. |
4329128.cif |
| 78168 | 2013-04-01 | cif/ Adding structures of 4329128 via cif-deposit CGI script. |
4329128.cif |
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Users of the data should acknowledge the original authors of the
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