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Information card for entry 4517146
Preview
| Coordinates | 4517146.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C8 H7 Fe N6 O |
|---|---|
| Calculated formula | C8 H7 Fe N6 O |
| Title of publication | Hydroxo Iron(III) Sites in a Metal-Organic Framework: Proton-Coupled Electron Transfer and Catalytic Oxidation of Alcohol with Molecular Oxygen. |
| Authors of publication | Ding, Chong-Wei; Luo, Wenzhi; Zhou, Jie-Yi; Ma, Xin-Jie; Chen, Guang-Hui; Zhou, Xiao-Ping; Li, Dan |
| Journal of publication | ACS applied materials & interfaces |
| Year of publication | 2019 |
| a | 32.6735 ± 0.0004 Å |
| b | 32.6735 ± 0.0004 Å |
| c | 32.6735 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 34880.8 ± 0.7 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 230 |
| Hermann-Mauguin space group symbol | I a -3 d |
| Hall space group symbol | -I 4bd 2c 3 |
| Residual factor for all reflections | 0.1369 |
| Residual factor for significantly intense reflections | 0.1067 |
| Weighted residual factors for significantly intense reflections | 0.2483 |
| Weighted residual factors for all reflections included in the refinement | 0.2711 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.114 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 243785 (current) | 2019-11-28 | cif/ Adding structures of 4517146 via cif-deposit CGI script. |
4517146.cif |
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