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Information card for entry 4129353
Preview
| Coordinates | 4129353.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C62 H62 B Cl F25 N Si2 Ti |
|---|---|
| Calculated formula | C62 H62 B Cl F25 N Si2 Ti |
| Title of publication | Ammonia synthesis by hydrogenolysis of titanium-nitrogen bonds using proton coupled electron transfer. |
| Authors of publication | Pappas, Iraklis; Chirik, Paul J. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 10 |
| Pages of publication | 3498 - 3501 |
| a | 27.6821 ± 0.0006 Å |
| b | 27.6929 ± 0.0007 Å |
| c | 34.0662 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 26115.1 ± 1.1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 37 |
| Hermann-Mauguin space group symbol | C c c 2 |
| Hall space group symbol | C 2 -2c |
| Residual factor for all reflections | 0.0994 |
| Residual factor for significantly intense reflections | 0.0991 |
| Weighted residual factors for significantly intense reflections | 0.3063 |
| Weighted residual factors for all reflections included in the refinement | 0.3078 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.598 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 240086 (current) | 2019-11-25 | cif/ Adding structures of 4129351, 4129352, 4129353, 4129354, 4129355, 4129356, 4129357 via cif-deposit CGI script. |
4129353.cif |
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Users of the data should acknowledge the original authors of the
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