Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7115227
Preview
| Coordinates | 7115227.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H30 Cu N4 O4 S2 |
|---|---|
| Calculated formula | C20 H30 Cu N4 O4 S2 |
| SMILES | [Cu]12([NH2]CCCN1S(=O)(=O)c1ccc(cc1)C)[NH2]CCCN2S(=O)(=O)c1ccc(cc1)C |
| Title of publication | Control of copper(II) coordination geometry via supramolecular assembly of ligands in the solid state |
| Authors of publication | White, David J.; Cronin, Leroy; Parsons, Simon; Robertson, Neil; Tasker, Peter A.; Bisson, Adrian P. |
| Journal of publication | Chemical Communications |
| Year of publication | 1999 |
| Journal issue | 12 |
| Pages of publication | 1107 |
| a | 32.427 ± 0.007 Å |
| b | 6.1076 ± 0.0015 Å |
| c | 23.254 ± 0.005 Å |
| α | 90° |
| β | 96.3 ± 0.03° |
| γ | 90° |
| Cell volume | 4577.7 ± 1.8 Å3 |
| Cell temperature | 220 ± 2 K |
| Ambient diffraction temperature | 220 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1426 |
| Residual factor for significantly intense reflections | 0.0524 |
| Weighted residual factors for significantly intense reflections | 0.0917 |
| Weighted residual factors for all reflections included in the refinement | 0.1157 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.945 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7115227.cif |
| 211332 | 2018-10-05 | cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter. |
7115227.cif |
| 180266 | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/52. |
7115227.cif |
| 120151 | 2014-07-12 | cif/ Adding structures of 7115226, 7115227 via cif-deposit CGI script. |
7115227.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.