Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1551493
Preview
Coordinates | 1551493.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C40 H34 B Cl F4 N2 O2 |
---|---|
Calculated formula | C40 H34 B Cl F4 N2 O2 |
SMILES | Clc1ccc(cc1)C(=O)Oc1c2c([n+](CCC)c3ccc4ccccc4c3c2c2c3ccccc3ccc2NCCC)ccc1.[B](F)(F)(F)[F-] |
Title of publication | Stereochemical significance of O to N atom interchanges within cationic helicenes: experimental and computational evidence of near racemization to remarkable enantiospecificity |
Authors of publication | Labrador, Geraldine M.; Besnard, Céline; Bürgi, Thomas; Poblador-Bahamonde, Amalia I.; Bosson, Johann; Lacour, Jérôme |
Journal of publication | Chemical Science |
Year of publication | 2019 |
a | 7.9096 ± 0.0004 Å |
b | 13.4176 ± 0.0008 Å |
c | 16.0932 ± 0.001 Å |
α | 86.244 ± 0.005° |
β | 78.883 ± 0.005° |
γ | 89.014 ± 0.005° |
Cell volume | 1672.27 ± 0.17 Å3 |
Cell temperature | 180.01 ± 0.1 K |
Ambient diffraction temperature | 180.01 ± 0.1 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 | 0.1321 |
Residual factor for significantly intense reflections | 0.0721 |
Weighted residual factors for significantly intense reflections | 0.1638 |
Weighted residual factors for all reflections included in the refinement | 0.2344 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.097 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
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/1551493.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.