Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4301103
Preview
| Coordinates | 4301103.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C59 H78 Cl2 Cu3 N6 O21 P2 |
|---|---|
| Calculated formula | C59 H78 Cl2 Cu3 N6 O21 P2 |
| SMILES | [Cu]12([n]3c(c4[n]2cccc4)cccc3)([O]=P2(O[Cu]3([n]4c(c5[n]3cccc5)cccc4)([O]=P(O1)(O[Cu]1([n]3c(c4[n]1cccc4)cccc3)(O2)[OH]C)Oc1c(cccc1C(C)C)C(C)C)[OH]C)Oc1c(cccc1C(C)C)C(C)C)[OH]C.OC.OC.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-] |
| Title of publication | Di-, Tri-, Tetra-, and Hexanuclear Copper(II) Mono-organophosphates: Structure and Nuclearity Dependence on the Choice of Phosphorus Substituents and Auxiliary N-Donor Ligands |
| Authors of publication | Ramaswamy Murugavel; Subramaniam Kuppuswamy; Amarendra Nath Maity; Mayank Pratap Singh |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2009 |
| Journal volume | 48 |
| Pages of publication | 183 - 192 |
| a | 13.4608 ± 0.0003 Å |
| b | 13.8104 ± 0.0004 Å |
| c | 35.7174 ± 0.0009 Å |
| α | 90° |
| β | 92.906 ± 0.003° |
| γ | 90° |
| Cell volume | 6631.3 ± 0.3 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0725 |
| Residual factor for significantly intense reflections | 0.042 |
| Weighted residual factors for significantly intense reflections | 0.0796 |
| Weighted residual factors for all reflections included in the refinement | 0.0894 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 0.71073 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. |
4301103.cif |
| 179049 | 2016-03-22 | cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/11. |
4301103.cif |
| 120081 | 2014-07-12 | Adding DOIs to range 4/30 structures. | 4301103.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4301103.cif |
| 1054 | 2010-03-28 | cif/4/ Adding data extracted in Inorg-Chem-2009_01-10/ processing. |
4301103.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.