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Information card for entry 7044700
Preview
| Coordinates | 7044700.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H24 Cu6 Mo24 N24 O80 P2 |
|---|---|
| Calculated formula | C12 H18 Cu6 Mo24 N24 O80 P2 |
| SMILES | c1[n]2n(c(n1)N)[Cu][n]1cnc(n1[Cu][n]1cnc(n1[Cu][n]1cnc(n1[Cu][n]1cnc(n1[Cu][n]1cnc(n1[Cu]2)N)N)N)N)N.O=[Mo]1234O[Mo]567(=O)O[Mo]89(=O)(O1)O[Mo]1%10%11(=O)O[Mo]%12%13(O[Mo]%14%15(O2)(=O)O[Mo]2%16(O[Mo]%17%18(O5)(=O)O[Mo]5(O1)(O[Mo]1%19(O%17)(=O)O[Mo]%17(O%14)(=O)(O[Mo](O%10)(=O)(O1)([O]%19%17=P([O]7%16%18)([O]9%115)[O]4%13%15)O%12)O2)(=O)O8)(=O)O6)(=O)O3.O=[Mo]1234O[Mo]567(=O)O[Mo]89(=O)(O1)O[Mo]1%10%11(=O)O[Mo]%12%13(O[Mo]%14%15(O2)(=O)O[Mo]2%16(O[Mo]%17%18(O5)(=O)O[Mo]5(O1)(O[Mo]1%19(O%17)(=O)O[Mo]%17(O%14)(=O)(O[Mo](O%10)(=O)(O1)([O]%19%17=P([O]7%16%18)([O]9%115)[O]4%13%15)O%12)O2)(=O)O8)(=O)O6)(=O)O3 |
| Title of publication | Hybrid compounds assembled from copper-triazole complex and polyoxometalate acid as advanced catalysts for olefins oxidation with oxygen |
| Authors of publication | Jia, Mingjun; Song, Xiaojing; Yan, Yan; Wang, Yanning; Hu, Dianwen; Xiao, Lina; Yu, Jie-hui; Zhang, Wenxiang |
| Journal of publication | Dalton Transactions |
| Year of publication | 2017 |
| a | 17.6135 ± 0.0003 Å |
| b | 17.6135 ± 0.0003 Å |
| c | 23.0663 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 6197.3 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 148 |
| Hermann-Mauguin space group symbol | R -3 :H |
| Hall space group symbol | -R 3 |
| Residual factor for all reflections | 0.029 |
| Residual factor for significantly intense reflections | 0.0267 |
| Weighted residual factors for significantly intense reflections | 0.0704 |
| Weighted residual factors for all reflections included in the refinement | 0.0714 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.185 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 208944 (current) | 2018-07-10 | Fixing several Z values and formula |
7044700.cif |
| 202941 | 2017-11-08 | cif/ Adding structures of 7044699, 7044700 via cif-deposit CGI script. |
7044700.cif |
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Users of the data should acknowledge the original authors of the
structural data.