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Information card for entry 7008145
Preview
| Coordinates | 7008145.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Copper(ii)-1-benzyl-4-acetato-1,4,7-triazacyclononane chloride |
|---|---|
| Chemical name | Copper(II)-1-benzyl-4-acetato-1,4,7-triazacyclononane chloride |
| Formula | C15 H22 Cl Cu N3 O2 |
| Calculated formula | C15 H22 Cl Cu N3 O2 |
| SMILES | [Cu]123([N]4(CC[NH]1CC[N]2(CC4)Cc1ccccc1)CC(=O)O3)Cl |
| Title of publication | The synthesis, structure and properties of copper(II) complexes of asymmetrically functionalized derivatives of 1,4,7-triazacyclononane. |
| Authors of publication | Warden, Andrew C.; Spiccia, Leone; Hearn, Milton T. W.; Boas, John F.; Pilbrow, John R. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2005 |
| Journal issue | 10 |
| Pages of publication | 1804 - 1813 |
| a | 10.2604 ± 0.0002 Å |
| b | 11.4625 ± 0.0002 Å |
| c | 13.3845 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1574.15 ± 0.05 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0468 |
| Residual factor for significantly intense reflections | 0.0393 |
| Weighted residual factors for significantly intense reflections | 0.1021 |
| Weighted residual factors for all reflections included in the refinement | 0.1059 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179785 (current) | 2016-03-25 | cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/81. |
7008145.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7008145.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7008145.cif |
| 1504 | 2010-09-08 | cif/7/ Adding data extracted from RSC 2005 and 2006 year publications. |
7008145.cif |
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