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Information card for entry 1545996
Preview
| Coordinates | 1545996.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C25 H27 Cl2 N7 Ni O3 |
|---|---|
| Calculated formula | C25 H27 Cl2 N7 Ni O3 |
| SMILES | c12cccc3c4[nH]c5ccccc5[n]4[Ni](Cl)([n]23)([n]2c1[nH]c1ccccc21)([O]=CN(C)C)[O]=CN(C)C.[Cl-].O |
| Title of publication | Ni(II)-N′NN′ Pincer Complexes Catalyzed Dehydrogenation of Primary Alcohols to Carboxylic acids and H2 Accompanied by the Alcohol Etherification |
| Authors of publication | Dai, Zengjin; Luo, Qin; Jiang, Huan; Luo, Qi; Li, Hua; Zhang, Jing; Peng, Tianyou |
| Journal of publication | Catal. Sci. Technol. |
| Year of publication | 2017 |
| a | 16.1455 ± 0.0018 Å |
| b | 19.402 ± 0.002 Å |
| c | 9.224 ± 0.001 Å |
| α | 90° |
| β | 103.732 ± 0.002° |
| γ | 90° |
| Cell volume | 2806.9 ± 0.5 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0736 |
| Residual factor for significantly intense reflections | 0.0423 |
| Weighted residual factors for significantly intense reflections | 0.0917 |
| Weighted residual factors for all reflections included in the refinement | 0.1092 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 196542 (current) | 2017-05-06 | cif/ Adding structures of 1545996 via cif-deposit CGI script. |
1545996.cif |
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