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Information card for entry 7018161
Preview
| Coordinates | 7018161.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H32 Br2 Cu3 N4 O4 |
|---|---|
| Calculated formula | C12 H32 Br2 Cu3 N4 O4 |
| SMILES | C1CC[NH2][Cu]234[O]1[Cu]15([O]6CCC[NH2][Cu]76([NH2]CCC[O]17)[Br]5)([O]3CCC[NH2]2)[Br]4 |
| Title of publication | Synthesis, crystal structures and magnetic properties of bis(μ-dialkoxo)-bridged linear trinuclear copper(ii) complexes with aminoalcohol ligands: a theoretical/experimental magneto-structural study. |
| Authors of publication | Seppälä, Petri; Colacio, Enrique; Mota, Antonio J.; Sillanpää, Reijo |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2012 |
| Journal volume | 41 |
| Journal issue | 9 |
| Pages of publication | 2648 - 2658 |
| a | 9.3652 ± 0.0005 Å |
| b | 9.4753 ± 0.0006 Å |
| c | 12.1199 ± 0.0007 Å |
| α | 90° |
| β | 109.75 ± 0.003° |
| γ | 90° |
| Cell volume | 1012.23 ± 0.1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0508 |
| Residual factor for significantly intense reflections | 0.0332 |
| Weighted residual factors for significantly intense reflections | 0.0687 |
| Weighted residual factors for all reflections included in the refinement | 0.0742 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301847 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/01/ Each referenced PubChem compound corresponds to the full crystal structure. |
7018161.cif |
| 179885 | 2016-03-25 | cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/81. |
7018161.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7018161.cif |
| 37669 | 2012-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 7018159, 7018160, 7018161, 7018162 via cif-deposit CGI script. |
7018161.cif |
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