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Information card for entry 4125829
Preview
| Coordinates | 4125829.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H20 B N |
|---|---|
| Calculated formula | C19 H20 B N |
| SMILES | [BH](c1c(cccc1)C)(c1c(cccc1)C)[n]1ccccc1 |
| Title of publication | Cleaving Dihydrogen with Tetra(o-tolyl)diborane(4). |
| Authors of publication | Tsukahara, Nana; Asakawa, Hiroki; Lee, Ka-Ho; Lin, Zhenyang; Yamashita, Makoto |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2017 |
| Journal volume | 139 |
| Journal issue | 7 |
| Pages of publication | 2593 - 2596 |
| a | 15.4038 ± 0.0012 Å |
| b | 12.2332 ± 0.0008 Å |
| c | 17.2715 ± 0.0013 Å |
| α | 90° |
| β | 98.024 ± 0.007° |
| γ | 90° |
| Cell volume | 3222.7 ± 0.4 Å3 |
| Cell temperature | 93 ± 2 K |
| Ambient diffraction temperature | 93 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.1455 |
| Residual factor for significantly intense reflections | 0.0701 |
| Weighted residual factors for significantly intense reflections | 0.1541 |
| Weighted residual factors for all reflections included in the refinement | 0.2076 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4125829.cif |
| 193183 | 2017-03-04 | cif/ Adding structures of 4125827, 4125828, 4125829 via cif-deposit CGI script. |
4125829.cif |
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Users of the data should acknowledge the original authors of the
structural data.