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Information card for entry 1576060
Preview
| Coordinates | 1576060.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H18 B N |
|---|---|
| Calculated formula | C12 H18 B N |
| Title of publication | B-N axis as a facilitating agent for the synthesis of 3D structures: The paradigmatic case of BN-[4.4.4]propellane |
| Authors of publication | Sanz-Liarte, Guillem; Saurí, Josep; Nolis, Pau; Cuenca, Ana Belén; Shafir, Alexandr |
| Journal of publication | Chemical Science |
| Year of publication | 2025 |
| a | 13.8249 ± 0.0012 Å |
| b | 12.5096 ± 0.0012 Å |
| c | 13.1518 ± 0.0011 Å |
| α | 90° |
| β | 108.934 ± 0.003° |
| γ | 90° |
| Cell volume | 2151.5 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0852 |
| Residual factor for significantly intense reflections | 0.0594 |
| Weighted residual factors for significantly intense reflections | 0.1243 |
| Weighted residual factors for all reflections included in the refinement | 0.136 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 302986 (current) | 2025-10-24 | cif/ Adding structures of 1576060, 1576061 via cif-deposit CGI script. |
1576060.cif |
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Users of the data should acknowledge the original authors of the
structural data.