Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1548595
Preview
Coordinates | 1548595.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C49 H70 B2 N4 S |
---|---|
Calculated formula | C49 H70 B2 N4 S |
SMILES | S1[B@]([C@H]2N(C(C)(C)CC2(C)C)c2c(C(C)C)cccc2C(C)C)(C#N)[B@@]1([C@H]1N(C(C)(C)CC1(C)C)c1c(C(C)C)cccc1C(C)C)C#N.Cc1ccccc1.S1[B@@]([C@@H]2N(C(C)(C)CC2(C)C)c2c(C(C)C)cccc2C(C)C)(C#N)[B@]1([C@@H]1N(C(C)(C)CC1(C)C)c1c(C(C)C)cccc1C(C)C)C#N.Cc1ccccc1 |
Title of publication | Closely related yet different: a borylene and its dimer are non-interconvertible but connected through reactivity. |
Authors of publication | Auerhammer, Dominic; Arrowsmith, Merle; Dewhurst, Rian D.; Kupfer, Thomas; Böhnke, Julian; Braunschweig, Holger |
Journal of publication | Chemical science |
Year of publication | 2018 |
Journal volume | 9 |
Journal issue | 8 |
Pages of publication | 2252 - 2260 |
a | 18.966 ± 0.004 Å |
b | 13.037 ± 0.003 Å |
c | 18.816 ± 0.005 Å |
α | 90° |
β | 97.143 ± 0.01° |
γ | 90° |
Cell volume | 4616.3 ± 1.9 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 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 | 0.219 |
Residual factor for significantly intense reflections | 0.0779 |
Weighted residual factors for significantly intense reflections | 0.1632 |
Weighted residual factors for all reflections included in the refinement | 0.2174 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.951 |
Diffraction radiation wavelength | 0.71073 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/1548595.html
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.