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Information card for entry 7115226
Preview
| Coordinates | 7115226.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 | 15.019 ± 0.006 Å |
| b | 24.783 ± 0.01 Å |
| c | 12.873 ± 0.008 Å |
| α | 90° |
| β | 101.43 ± 0.04° |
| γ | 90° |
| Cell volume | 4697 ± 4 Å3 |
| Cell temperature | 220 ± 2 K |
| Ambient diffraction temperature | 220 ± 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 | 0.1678 |
| Residual factor for significantly intense reflections | 0.0612 |
| Weighted residual factors for significantly intense reflections | 0.1441 |
| Weighted residual factors for all reflections included in the refinement | 0.1923 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.857 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| 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. |
7115226.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. |
7115226.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. |
7115226.cif |
| 120151 | 2014-07-12 | cif/ Adding structures of 7115226, 7115227 via cif-deposit CGI script. |
7115226.cif |
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Users of the data should acknowledge the original authors of the
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