Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4344562
Preview
| Coordinates | 4344562.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H32 Cl2 N6 O9 S2 Zn |
|---|---|
| Calculated formula | C18 H32 Cl2 N6 O9 S2 Zn |
| SMILES | C1C[NH]2CCC[N]34CC[NH]5CCC[N]61Cc1[n](ccs1)[Zn]2456[n]1c(C3)scc1.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.O |
| Title of publication | Cyclams with Ambidentate Methylthiazolyl Pendants for Stable, Inert, and Selective Cu(II) Coordination. |
| Authors of publication | Rodríguez-Rodríguez, Aurora; Halime, Zakaria; Lima, Luís M P; Beyler, Maryline; Deniaud, David; Le Poul, Nicolas; Delgado, Rita; Platas-Iglesias, Carlos; Patinec, Véronique; Tripier, Raphaël |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2016 |
| Journal volume | 55 |
| Journal issue | 2 |
| Pages of publication | 619 - 632 |
| a | 9.7814 ± 0.0002 Å |
| b | 16.8871 ± 0.0004 Å |
| c | 16.9644 ± 0.0004 Å |
| α | 75.406 ± 0.002° |
| β | 79.394 ± 0.002° |
| γ | 89.335 ± 0.002° |
| Cell volume | 2663.65 ± 0.11 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 | 0.0685 |
| Residual factor for significantly intense reflections | 0.046 |
| Weighted residual factors for significantly intense reflections | 0.1066 |
| Weighted residual factors for all reflections included in the refinement | 0.1219 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| 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 |
|---|---|---|---|
| 301840 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/34/ Each referenced PubChem compound corresponds to the full crystal structure. |
4344562.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. |
4344562.cif |
| 175497 | 2016-02-04 | cif/ Adding structures of 4344560, 4344561, 4344562, 4344563, 4344564 via cif-deposit CGI script. |
4344562.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.