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Information card for entry 7233235
Preview
| Coordinates | 7233235.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C96 H108 Ni6 S12 |
|---|---|
| Calculated formula | C96 H108 Ni6 S12 |
| Title of publication | A Hexagonal Ni6 Cluster Protected by 2-Phenylethanethiol for Catalytic Conversion of Toluene to Benzaldehyde |
| Authors of publication | Pembere, Anthony M.; Cui, Chaonan; Anumula, Rajini; Wu, Huiming; An, Pan; Liang, Tongling; Luo, Zhixun |
| Journal of publication | Physical Chemistry Chemical Physics |
| Year of publication | 2019 |
| a | 11.244 ± 0.003 Å |
| b | 12.415 ± 0.003 Å |
| c | 32.461 ± 0.009 Å |
| α | 90° |
| β | 92.071 ± 0.005° |
| γ | 90° |
| Cell volume | 4528 ± 2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173.15 K |
| Number of distinct elements | 4 |
| 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 | 0.0572 |
| Residual factor for significantly intense reflections | 0.0498 |
| Weighted residual factors for significantly intense reflections | 0.0836 |
| Weighted residual factors for all reflections included in the refinement | 0.0872 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.126 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 217214 (current) | 2019-07-23 | cif/ Adding structures of 7233235 via cif-deposit CGI script. |
7233235.cif |
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