Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4305924
Preview
| Coordinates | 4305924.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H25 Cl2 Cu N5 O8 |
|---|---|
| Calculated formula | C23 H25 Cl2 Cu N5 O8 |
| SMILES | [Cu]12([n]3ccccc3C[N]2(Cc2[n]1cccc2)Cc1ccccc1)([N]#CC)[N]#CC.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-] |
| Title of publication | Reactions of Copper(II)-H2O2 Adducts Supported by Tridentate Bis(2-pyridylmethyl)amine Ligands: Sensitivity to Solvent and Variations in Ligand Substitution |
| Authors of publication | Atsushi Kunishita; Joseph D. Scanlon; Hirohito Ishimaru; Kaoru Honda; Takashi Ogura; Masatatsu Suzuki; Christopher J. Cramer; Shinobu Itoh |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2008 |
| Journal volume | 47 |
| Pages of publication | 8222 - 8232 |
| a | 25.19 ± 0.03 Å |
| b | 10.717 ± 0.011 Å |
| c | 21.45 ± 0.02 Å |
| α | 90° |
| β | 99.5 ± 0.05° |
| γ | 90° |
| Cell volume | 5711 ± 10 Å3 |
| Cell temperature | 153.1 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 significantly intense reflections | 0.0621 |
| Weighted residual factors for all reflections included in the refinement | 0.0929 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.007 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301836 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/30/ Each referenced PubChem compound corresponds to the full crystal structure. |
4305924.cif |
| 176467 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4305924.cif |
| 120081 | 2014-07-12 | Adding DOIs to range 4/30 structures. | 4305924.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4305924.cif |
| 1167 | 2010-05-13 | cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19. |
4305924.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.