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Information card for entry 1548433
Preview
Coordinates | 1548433.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C54 H69 B2 N3 O2 |
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Calculated formula | C54 H69 B2 N3 O2 |
SMILES | O([B]1(OC(C1(C)C)(C)C)[n]1ccc(N(C)C)cc1)B(c1c(C)cc(cc1C)C)C(=N\c1c(cccc1C)C)/c1c(cc(cc1C)C)C.Cc1ccccc1.Cc1ccccc1 |
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 | 10.6242 ± 0.0017 Å |
b | 20.635 ± 0.004 Å |
c | 22.708 ± 0.004 Å |
α | 90° |
β | 100.578 ± 0.003° |
γ | 90° |
Cell volume | 4893.7 ± 1.5 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 5 |
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 | 0.1416 |
Residual factor for significantly intense reflections | 0.0985 |
Weighted residual factors for significantly intense reflections | 0.2623 |
Weighted residual factors for all reflections included in the refinement | 0.3028 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.115 |
Diffraction radiation wavelength | 0.71075 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1548433.html
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