Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1553743
Preview
Coordinates | 1553743.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C67.5 H66 Cl3 N O2 S |
---|---|
Calculated formula | C67.5 H66 Cl3 N O2 S |
SMILES | O=S(=O)(c1ccccc1)n1ccc2c3c4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)cc6c7cc(cc8c9c%10c(c(c4c56)c78)c3c3c(cc(C(C)(C)C)cc3c%10cc(c9)C(C)(C)C)c12)C(C)(C)C.ClCCl.C(Cl)Cl |
Title of publication | Unexpected formation of [5]helicenes from hexaarylbenzenes containing pyrrole moieties |
Authors of publication | Ammon, Felix; Sauer, Stephanie Theresia; Lippert, Rainer; Lungerich, Dominik; Reger, David; Hampel, Frank; Jux, Norbert |
Journal of publication | Organic Chemistry Frontiers |
Year of publication | 2017 |
Journal volume | 4 |
Journal issue | 5 |
Pages of publication | 861 |
a | 14.0225 ± 0.0007 Å |
b | 15.4902 ± 0.001 Å |
c | 15.6494 ± 0.0005 Å |
α | 109.303 ± 0.004° |
β | 105.791 ± 0.004° |
γ | 106.459 ± 0.005° |
Cell volume | 2814.2 ± 0.3 Å3 |
Cell temperature | 152.7 ± 1 K |
Ambient diffraction temperature | 152.7 ± 1 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0797 |
Residual factor for significantly intense reflections | 0.0729 |
Weighted residual factors for significantly intense reflections | 0.1995 |
Weighted residual factors for all reflections included in the refinement | 0.2094 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
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/1553743.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.