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Information card for entry 4029149
Preview
| Coordinates | 4029149.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H28 Cl2 Cu N4 O9 |
|---|---|
| Calculated formula | C12 H28 Cl2 Cu N4 O9 |
| SMILES | C1C(C[NH]2CC[NH]3CCC[NH]4CC[NH]1[Cu]234)CCO.Cl(=O)(=O)(=O)[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 | 8.6196 ± 0.0008 Å |
| b | 30.658 ± 0.002 Å |
| c | 8.3348 ± 0.0009 Å |
| α | 90° |
| β | 118.123 ± 0.013° |
| γ | 90° |
| Cell volume | 1942.5 ± 0.4 Å3 |
| Cell temperature | 170 ± 2 K |
| Ambient diffraction temperature | 170 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0749 |
| Residual factor for significantly intense reflections | 0.0468 |
| Weighted residual factors for significantly intense reflections | 0.0987 |
| Weighted residual factors for all reflections included in the refinement | 0.1068 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4029149.cif |
| 288505 | 2023-12-22 | Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data name replacement file from cod-tools revision 9880. This change affected only the misspelt variants of the '_iucr_refine_instructions_details' data name. |
4029149.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4029149.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. |
4029149.cif |
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