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Information card for entry 4329546
Preview
| Coordinates | 4329546.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H30 I N5 O4 |
|---|---|
| Calculated formula | C18 H30 I N5 O4 |
| SMILES | C1CN2CCN3CCN4CC[N+]1([C@H]4[C@@H]23)Cc1cccc(C(=O)OC)n1.[I-].O.O.C1CN2CCN3CCN4CC[N+]1([C@@H]4[C@H]23)Cc1cccc(C(=O)OC)n1.[I-].O.O |
| Title of publication | Monopicolinate Cyclen and Cyclam Derivatives for Stable Copper(II) Complexation |
| Authors of publication | Luís M. P. Lima; David Esteban-Gómez; Rita Delgado; Carlos Platas-Iglesias; Raphaël Tripier |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2012 |
| Journal volume | 51 |
| Pages of publication | 6916 - 6927 |
| a | 9.3035 ± 0.0002 Å |
| b | 23.031 ± 0.0004 Å |
| c | 10.0613 ± 0.0002 Å |
| α | 90° |
| β | 93.173 ± 0.002° |
| γ | 90° |
| Cell volume | 2152.52 ± 0.07 Å3 |
| Cell temperature | 170 ± 2 K |
| Ambient diffraction temperature | 170 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0393 |
| Residual factor for significantly intense reflections | 0.027 |
| Weighted residual factors for significantly intense reflections | 0.0625 |
| Weighted residual factors for all reflections included in the refinement | 0.0653 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| 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 |
|---|---|---|---|
| 301838 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/32/ Each referenced PubChem compound corresponds to the full crystal structure. |
4329546.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. |
4329546.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4329546.cif |
| 78603 | 2013-04-02 | cif/ Adding structures of 4329546 via cif-deposit CGI script. |
4329546.cif |
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