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Information card for entry 4029148
Preview
| Coordinates | 4029148.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C26 H39 Br Cl Cu N4 O5.5 |
|---|---|
| Calculated formula | C26 H39 Br Cl Cu N4 O5.5 |
| SMILES | C1C(C[NH]2CC[N]3(CCCN4CC[N]1(Cc1ccccc1)[Cu]234Br)Cc1ccccc1)CCO.[O-]Cl(=O)(=O)=O.O |
| Title of publication | Full Control of the Regiospecific N-Functionalization of C-Functionalized Cyclam Bisaminal Derivatives and Application to the Synthesis of their TETA, TE2A, and CB-TE2A Analogues. |
| Authors of publication | Camus, Nathalie; Halime, Zakaria; Le Bris, Nathalie; Bernard, Hélène; Platas-Iglesias, Carlos; Tripier, Raphaël |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2014 |
| Journal volume | 79 |
| Journal issue | 5 |
| Pages of publication | 1885 - 1899 |
| a | 13.3503 ± 0.0014 Å |
| b | 14.8457 ± 0.0014 Å |
| c | 15.8604 ± 0.0014 Å |
| α | 92.71 ± 0.007° |
| β | 94.643 ± 0.008° |
| γ | 110.551 ± 0.009° |
| Cell volume | 2924.1 ± 0.5 Å3 |
| Cell temperature | 170 ± 2 K |
| Ambient diffraction temperature | 170 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1745 |
| Residual factor for significantly intense reflections | 0.0853 |
| Weighted residual factors for significantly intense reflections | 0.2167 |
| Weighted residual factors for all reflections included in the refinement | 0.248 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.882 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 302841 (current) | 2025-10-09 | Fixing Z values and formulae |
4029148.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4029148.cif |
| 106727 | 2014-03-15 | cif/ Adding structures of 4029140, 4029141, 4029142, 4029143, 4029144, 4029145, 4029146, 4029147, 4029148, 4029149, 4029150 via cif-deposit CGI script. |
4029148.cif |
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Users of the data should acknowledge the original authors of the
structural data.