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Information card for entry 4124609
Preview
| Coordinates | 4124609.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C36 H50 B N3 |
|---|---|
| Calculated formula | C36 H50 B N3 |
| SMILES | B1(C2N(C34CC5CC(C3)CC(C4)C5)CCN=2=C(N1c1c(C)cc(C)cc1C)C(C)(C)C)c1c(C)cc(C)cc1C |
| Title of publication | Isolation and Reactivity of 1,4,2-Diazaborole. |
| Authors of publication | Su, Bochao; Li, Yongxin; Ganguly, Rakesh; Lim, Jenny; Kinjo, Rei |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 35 |
| Pages of publication | 11274 - 11277 |
| a | 27.818 ± 0.004 Å |
| b | 15.0843 ± 0.0018 Å |
| c | 17.152 ± 0.002 Å |
| α | 90° |
| β | 120.03 ± 0.004° |
| γ | 90° |
| Cell volume | 6231.1 ± 1.4 Å3 |
| Cell temperature | 103 ± 2 K |
| Ambient diffraction temperature | 103 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1612 |
| Residual factor for significantly intense reflections | 0.0703 |
| Weighted residual factors for significantly intense reflections | 0.1503 |
| Weighted residual factors for all reflections included in the refinement | 0.1926 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.993 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 159603 (current) | 2015-10-05 | cif/ Adding structures of 4124609 via cif-deposit CGI script. |
4124609.cif |
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Users of the data should acknowledge the original authors of the
structural data.