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Information card for entry 7000758
Preview
| Coordinates | 7000758.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H36 Cu2 N8 O4 |
|---|---|
| Calculated formula | C16 H36 Cu2 N8 O4 |
| SMILES | [Cu]123([O](CC[N]2(CC[OH]1)CCCC)[Cu]12([O]3CC[N]1(CC[OH]2)CCCC)N=N#N)N=N#N |
| 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 | 26.5312 ± 0.0006 Å |
| b | 13.8357 ± 0.0003 Å |
| c | 12.6742 ± 0.0003 Å |
| α | 90° |
| β | 94.003 ± 0.001° |
| γ | 90° |
| Cell volume | 4641.07 ± 0.18 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0447 |
| Residual factor for significantly intense reflections | 0.0345 |
| Weighted residual factors for significantly intense reflections | 0.0692 |
| Weighted residual factors for all reflections included in the refinement | 0.0733 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| 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. |
7000758.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. |
7000758.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7000758.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7000758.cif |
| 1143 | 2010-05-03 | cif/7/ Adding CIFs from Dalton-Trans-2009/ deposition. |
7000758.cif |
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