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Information card for entry 7027457
Preview
| Coordinates | 7027457.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H44 Cl2 Cu N4 O10 |
|---|---|
| Calculated formula | C20 H44 Cl2 Cu N4 O10 |
| SMILES | [Cu]123[NH]4CC[N]1([C@@H](CC([NH]2CC[N]3([C@@H](CC4(C)C)C)CCO)(C)C)C)CCO.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].[Cu]123[NH]4CC[N]1([C@H](CC([NH]2CC[N]3([C@H](CC4(C)C)C)CCO)(C)C)C)CCO.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-] |
| Title of publication | Copper(II) complexes of tetraaza macrocycles bearing pendant arms: syntheses, structures and properties |
| Authors of publication | Aneetha, Halikhedkar; Lai, Ying-Huang; Lin, Shih-Chi; Panneerselvam, Kaliyamoorthy; Lu, Tian-Huey; Chung, Chung-Sun |
| Journal of publication | Journal of the Chemical Society, Dalton Transactions |
| Year of publication | 1999 |
| Journal issue | 16 |
| Pages of publication | 2885 |
| a | 8.5256 ± 0.0005 Å |
| b | 15.5111 ± 0.0009 Å |
| c | 10.8567 ± 0.0006 Å |
| α | 90° |
| β | 101.176 ± 0.001° |
| γ | 90° |
| Cell volume | 1408.48 ± 0.14 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 7 |
| Hermann-Mauguin space group symbol | P 1 n 1 |
| Hall space group symbol | P -2yac |
| Residual factor for all reflections | 0.0529 |
| Residual factor for significantly intense reflections | 0.0496 |
| Weighted residual factors for significantly intense reflections | 0.1325 |
| Weighted residual factors for all reflections included in the refinement | 0.1369 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| 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. |
7027457.cif |
| 211332 | 2018-10-05 | cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter. |
7027457.cif |
| 179980 | 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 7/02/74. |
7027457.cif |
| 95393 | 2014-01-28 | cif/ Adding structures of 7027457, 7027458, 7027459, 7027460 via cif-deposit CGI script. |
7027457.cif |
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Users of the data should acknowledge the original authors of the
structural data.