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Information card for entry 7027636
Preview
| Coordinates | 7027636.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C14 H36 Br2 Cu N4 O2 |
|---|---|
| Calculated formula | C14 H36 Br2 Cu N4 O2 |
| SMILES | C1C[NH]2[Cu]34[N]1(CC[C@@H](C)[NH]4CC[N]3(CC[C@@H]2C)C)C.[Br-].O.[Br-].O |
| Title of publication | Copper(II) complexes of C-meso-1,5,8,12-tetramethyl-1,4,8,11-tetraazacyclotetradecane: syntheses, structures and properties †> |
| Authors of publication | Lu, Tian-Huey; Lin, Shih-Chi; Aneetha, Halikhedkar; Panneerselvam, Kaliyamoorthy; Chung, Chung-Sun |
| Journal of publication | Journal of the Chemical Society, Dalton Transactions |
| Year of publication | 1999 |
| Journal issue | 19 |
| Pages of publication | 3385 |
| a | 9.245 ± 0.001 Å |
| b | 12.115 ± 0.001 Å |
| c | 9.749 ± 0.001 Å |
| α | 90° |
| β | 107.24 ± 0.01° |
| γ | 90° |
| Cell volume | 1042.86 ± 0.19 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1703 |
| Residual factor for significantly intense reflections | 0.114 |
| Weighted residual factors for significantly intense reflections | 0.527 |
| Weighted residual factors for all reflections included in the refinement | 0.5437 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.299 |
| 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. |
7027636.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. |
7027636.cif |
| 179982 | 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 7/02/76. |
7027636.cif |
| 95571 | 2014-01-28 | cif/ Adding structures of 7027632, 7027633, 7027634, 7027635, 7027636, 7027637 via cif-deposit CGI script. |
7027636.cif |
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