Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7000757
Preview
| Coordinates | 7000757.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C30 H44 Cu N6 O16 |
|---|---|
| Calculated formula | C30 H44 Cu N6 O16 |
| SMILES | C1C[N]2(CCO[Cu]342([N](CC[OH]3)(CCO4)CCCC)[OH]1)CCCC.c1(N(=O)=O)cc(cc(N(=O)=O)c1)C(=O)O.c1(N(=O)=O)cc(N(=O)=O)cc(c1)C(=O)O |
| Title of publication | Mono-, di- and polynuclear copper(II) compounds derived from N-butyldiethanolamine: structural features, magnetism and catalytic activity for the mild peroxidative oxidation of cyclohexane |
| Authors of publication | Gruenwald, Katrin R.; Kirillov, Alexander M.; Haukka, Matti; Sanchiz, Joaquin; Pombeiro, Armando J. L. |
| Journal of publication | Dalton Transactions |
| Year of publication | 2009 |
| Journal issue | 12 |
| Pages of publication | 2109 - 2120 |
| a | 7.6539 ± 0.0004 Å |
| b | 9.7885 ± 0.0006 Å |
| c | 24.1091 ± 0.0013 Å |
| α | 90° |
| β | 93.234 ± 0.004° |
| γ | 90° |
| Cell volume | 1803.38 ± 0.17 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0927 |
| Residual factor for significantly intense reflections | 0.0667 |
| Weighted residual factors for significantly intense reflections | 0.1625 |
| Weighted residual factors for all reflections included in the refinement | 0.1801 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301846 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/00/ Each referenced PubChem compound corresponds to the full crystal structure. |
7000757.cif |
| 179685 | 2016-03-24 | cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/07. |
7000757.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7000757.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7000757.cif |
| 1143 | 2010-05-03 | cif/7/ Adding CIFs from Dalton-Trans-2009/ deposition. |
7000757.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.