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Information card for entry 1548445
Preview
| Coordinates | 1548445.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C45 H64 B2 N2 O3 |
|---|---|
| Calculated formula | C45 H64 B2 N2 O3 |
| SMILES | O(c1c[n](ccc1)[B](=C(\N(c1c(cccc1C)C)B1OC(C(O1)(C)C)(C)C)c1c(cc(cc1C)C)C)\c1c(cc(cc1C)C)C)C.CCCCCC |
| Title of publication | Reactivity of highly Lewis acidic diborane(4) towards pyridine and isocyanide: formation of boraalkene-pyridine complex and <i>ortho</i>-functionalized pyridine derivatives. |
| Authors of publication | Katsuma, Yuhei; Asakawa, Hiroki; Yamashita, Makoto |
| Journal of publication | Chemical science |
| Year of publication | 2018 |
| Journal volume | 9 |
| Journal issue | 5 |
| Pages of publication | 1301 - 1310 |
| a | 19.208 ± 0.003 Å |
| b | 13.253 ± 0.002 Å |
| c | 16.091 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4096.2 ± 1.2 Å3 |
| Cell temperature | 93.15 K |
| Ambient diffraction temperature | 93 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0952 |
| Residual factor for significantly intense reflections | 0.07 |
| Weighted residual factors for significantly intense reflections | 0.151 |
| Weighted residual factors for all reflections included in the refinement | 0.1669 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 228695 (current) | 2019-11-17 | cif/ Updating files of 1548427, 1548428, 1548429, 1548430, 1548431, 1548432, 1548433, 1548434, 1548435, 1548436, 1548437, 1548438, 1548439, 1548440, 1548441, 1548442, 1548443, 1548444, 1548445 Original log message: Adding full bibliography for 1548427--1548445.cif. |
1548445.cif |
| 204172 | 2017-12-12 | cif/ Adding structures of 1548427, 1548428, 1548429, 1548430, 1548431, 1548432, 1548433, 1548434, 1548435, 1548436, 1548437, 1548438, 1548439, 1548440, 1548441, 1548442, 1548443, 1548444, 1548445 via cif-deposit CGI script. |
1548445.cif |
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Users of the data should acknowledge the original authors of the
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