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Information card for entry 1552272
Preview
| Coordinates | 1552272.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | borazatruxene |
|---|---|
| Formula | C21 H18 B3 N3 |
| Calculated formula | C21 H18 B3 N3 |
| SMILES | N12B3N(B4N(B1c1c(C2)cccc1)Cc1ccccc41)Cc1ccccc31 |
| Title of publication | Borazatruxenes |
| Authors of publication | Limberti, Simone; Emmett, Liam; Trandafir, Anamaria; Kociok-Köhn, Gabriele; Pantoș, G. Dan |
| Journal of publication | Chemical Science |
| Year of publication | 2019 |
| a | 5.1346 ± 0.0001 Å |
| b | 14.3862 ± 0.0003 Å |
| c | 23.4929 ± 0.0006 Å |
| α | 90° |
| β | 91.53 ± 0.0009° |
| γ | 90° |
| Cell volume | 1734.74 ± 0.07 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.1074 |
| Residual factor for significantly intense reflections | 0.0525 |
| Weighted residual factors for significantly intense reflections | 0.1093 |
| Weighted residual factors for all reflections included in the refinement | 0.1289 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.009 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1552272.cif |
| 217802 | 2019-08-29 | cif/ Adding structures of 1552272, 1552273, 1552274 via cif-deposit CGI script. |
1552272.cif |
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Users of the data should acknowledge the original authors of the
structural data.