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Information card for entry 7027458
Preview
| Coordinates | 7027458.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H42 Cl2 Cu N6 O8 |
|---|---|
| Calculated formula | C22 H42 Cl2 Cu N6 O8 |
| SMILES | C1[N]2(CCC#N)[Cu]34[NH](C1)C(C[C@H](C)[N]4(CC[NH]3C(C[C@@H]2C)(C)C)CCC#N)(C)C.C1[N]2(CCC#N)[Cu]34[NH](C1)C(C[C@@H](C)[N]4(CC[NH]3C(C[C@H]2C)(C)C)CCC#N)(C)C.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.[O-]Cl(=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 | 22.1089 ± 0.0009 Å |
| b | 30.5304 ± 0.0012 Å |
| c | 8.7632 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5915.1 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 43 |
| Hermann-Mauguin space group symbol | F d d 2 |
| Hall space group symbol | F 2 -2d |
| Residual factor for all reflections | 0.0564 |
| Residual factor for significantly intense reflections | 0.0487 |
| Weighted residual factors for significantly intense reflections | 0.1204 |
| Weighted residual factors for all reflections included in the refinement | 0.1278 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| 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. |
7027458.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. |
7027458.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. |
7027458.cif |
| 95393 | 2014-01-28 | cif/ Adding structures of 7027457, 7027458, 7027459, 7027460 via cif-deposit CGI script. |
7027458.cif |
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Users of the data should acknowledge the original authors of the
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