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Information card for entry 4125827
Preview
| Coordinates | 4125827.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C28 H28 B2 |
|---|---|
| Calculated formula | C28 H28 B2 |
| SMILES | B(B(c1c(cccc1)C)c1c(cccc1)C)(c1c(cccc1)C)c1c(cccc1)C |
| 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 | 10.385 ± 0.003 Å |
| b | 19.96 ± 0.005 Å |
| c | 10.896 ± 0.003 Å |
| α | 90° |
| β | 90.114 ± 0.006° |
| γ | 90° |
| Cell volume | 2258.6 ± 1.1 Å3 |
| Cell temperature | 93.15 K |
| Ambient diffraction temperature | 93 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 7 |
| Hermann-Mauguin space group symbol | P 1 n 1 |
| Hall space group symbol | P -2yac |
| Residual factor for all reflections | 0.132 |
| Residual factor for significantly intense reflections | 0.0831 |
| Weighted residual factors for significantly intense reflections | 0.1813 |
| Weighted residual factors for all reflections included in the refinement | 0.2136 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.012 |
| Diffraction radiation wavelength | 0.71075 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. |
4125827.cif |
| 193183 | 2017-03-04 | cif/ Adding structures of 4125827, 4125828, 4125829 via cif-deposit CGI script. |
4125827.cif |
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Users of the data should acknowledge the original authors of the
structural data.