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Information card for entry 1550380
Preview
| Coordinates | 1550380.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Ti3-BPDC |
|---|---|
| Chemical name | Ti3-BPDC |
| Formula | C42 H30 O14 Ti3 |
| Calculated formula | C42 H25 O14 Ti3 |
| Title of publication | Cobalt-Bridged Secondary Building Units in a Titanium Metal-Organic Framework Catalyze Cascade Reduction of N-Heteroarenes |
| Authors of publication | Feng, Xuanyu; Song, Yang; Chen, Justin S.; Li, Zhe; Chen, Emily Y.; Kaufmann, Michael; Wang, Cheng; Lin, Wenbin |
| Journal of publication | Chemical Science |
| Year of publication | 2019 |
| a | 25.8366 ± 0.0016 Å |
| b | 25.8366 ± 0.0016 Å |
| c | 13.6675 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 7901.2 ± 0.9 Å3 |
| Cell temperature | 297 ± 2 K |
| Ambient diffraction temperature | 296.96 K |
| Number of distinct elements | 4 |
| Space group number | 166 |
| Hermann-Mauguin space group symbol | R -3 m |
| Hall space group symbol | -R 3 2" |
| Residual factor for all reflections | 0.1213 |
| Residual factor for significantly intense reflections | 0.1129 |
| Weighted residual factors for significantly intense reflections | 0.343 |
| Weighted residual factors for all reflections included in the refinement | 0.3547 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.607 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 212667 (current) | 2018-12-20 | cif/ Adding structures of 1550380 via cif-deposit CGI script. |
1550380.cif |
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Users of the data should acknowledge the original authors of the
structural data.