Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7227337
Preview
Coordinates | 7227337.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | [6]helicene |
---|---|
Formula | C26 H16 |
Calculated formula | C26 H16 |
SMILES | c1cccc2ccc3ccc4ccc5ccc6ccccc6c5c4c3c12 |
Title of publication | Internal dynamics in helical molecules studied by X-ray diffraction, NMR spectroscopy and DFT calculations. |
Authors of publication | Dračínský, Martin; Storch, Jan; Církva, Vladimír; Císařová, Ivana; Sýkora, Jan |
Journal of publication | Physical chemistry chemical physics : PCCP |
Year of publication | 2017 |
Journal volume | 19 |
Journal issue | 4 |
Pages of publication | 2900 - 2907 |
a | 7.3417 ± 0.0003 Å |
b | 13.1529 ± 0.0004 Å |
c | 17.5885 ± 0.0005 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1698.43 ± 0.1 Å3 |
Cell temperature | 300 K |
Ambient diffraction temperature | 300 K |
Number of distinct elements | 2 |
Space group number | 19 |
Hermann-Mauguin space group symbol | P 21 21 21 |
Hall space group symbol | P 2ac 2ab |
Residual factor for all reflections | 0.0508 |
Residual factor for significantly intense reflections | 0.0392 |
Weighted residual factors for all reflections | 0.1126 |
Weighted residual factors for significantly intense reflections | 0.08 |
Weighted residual factors for all reflections included in the refinement | 0.08 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.982 |
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/7227337.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.