Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7037070
Preview
Coordinates | 7037070.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C56 H50 B F13 Li N O |
---|---|
Calculated formula | C56 H50 B F13 Li N O |
SMILES | [Li]1([NH]2C(CCCC2(C)C)(C)C)[O]2B([C@]3(C=C(c4c3cccc4)C(C)C)[C@H](C=C2c2ccccc2)c2ccc(cc2)C(F)(F)F)(c2c([F]1)c(F)c(F)c(F)c2F)c1c(F)c(F)c(F)c(F)c1F.c1(ccccc1)C.[Li]1([NH]2C(CCCC2(C)C)(C)C)[O]2B([C@@]3(C=C(c4c3cccc4)C(C)C)[C@@H](C=C2c2ccccc2)c2ccc(cc2)C(F)(F)F)(c2c([F]1)c(F)c(F)c(F)c2F)c1c(F)c(F)c(F)c(F)c1F.c1(ccccc1)C |
Title of publication | Stabilized borata-alkene formation: structural features, reactions and the role of the counter cation. |
Authors of publication | Kohrt, Sonja; Dachwitz, Steffen; Daniliuc, Constantin G.; Kehr, Gerald; Erker, Gerhard |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2015 |
Journal volume | 44 |
Journal issue | 48 |
Pages of publication | 21032 - 21040 |
a | 13.863 ± 0.0006 Å |
b | 14.0401 ± 0.0006 Å |
c | 15.2449 ± 0.0005 Å |
α | 90.695 ± 0.001° |
β | 110.337 ± 0.001° |
γ | 116.501 ± 0.001° |
Cell volume | 2440 ± 0.17 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 7 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0756 |
Residual factor for significantly intense reflections | 0.049 |
Weighted residual factors for significantly intense reflections | 0.105 |
Weighted residual factors for all reflections included in the refinement | 0.1165 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7037070.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.