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Information card for entry 7010248
Preview
| Coordinates | 7010248.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C39 H45 Cl2 Cu N3 |
|---|---|
| Calculated formula | C39 H45 Cl2 Cu N3 |
| SMILES | [Cu]12(Cl)(Cl)[N]3(CCCC#Cc4ccccc4)CC[N]1(CCCC#Cc1ccccc1)CC[N]2(CCCC#Cc1ccccc1)CC3 |
| Title of publication | An investigation of 1,4,7-tri(4-alkynyl)-1,4,7-triazacyclononanes: ligand synthesis and metal co-ordination chemistry † |
| Authors of publication | Baker, Murray V.; Brown, David H.; Skelton, Brian W.; White, Allan H. |
| Journal of publication | Journal of the Chemical Society, Dalton Transactions |
| Year of publication | 2000 |
| Journal issue | 24 |
| Pages of publication | 4607 |
| a | 16.974 ± 0.002 Å |
| b | 12.331 ± 0.002 Å |
| c | 17.456 ± 0.002 Å |
| α | 90° |
| β | 101.945 ± 0.002° |
| γ | 90° |
| Cell volume | 3574.5 ± 0.8 Å3 |
| Cell temperature | 153 K |
| Ambient diffraction temperature | 153 K |
| Number of distinct elements | 5 |
| 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 | 0.039 |
| Residual factor for significantly intense reflections | 0.028 |
| Weighted residual factors for all reflections | 0.057 |
| Weighted residual factors for all reflections included in the refinement | 0.039 |
| Goodness-of-fit parameter for all reflections | 1.518 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.15 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176432 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
7010248.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7010248.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7010248.cif |
| 3896 | 2010-12-08 | cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/. |
7010248.cif |
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Users of the data should acknowledge the original authors of the
structural data.