Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4132967
Preview
Coordinates | 4132967.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C49 H28 Br0.5 D2.5 F3 N O3 S |
---|---|
Calculated formula | C49 H28 Br0.5 D2.5 F3 N O3 S |
Title of publication | Tipping the Balance between S-π and O-π Interactions. |
Authors of publication | Hwang, Jungwun; Li, Ping; Smith, Mark D.; Warden, Constance E.; Sirianni, Dominic A.; Vik, Erik C.; Maier, Josef M.; Yehl, Christopher J.; Sherrill, C. David; Shimizu, Ken D. |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2018 |
Journal volume | 140 |
Journal issue | 41 |
Pages of publication | 13301 - 13307 |
a | 10.015 ± 0.0005 Å |
b | 11.8686 ± 0.0005 Å |
c | 16.0169 ± 0.0008 Å |
α | 85.793 ± 0.002° |
β | 82.542 ± 0.002° |
γ | 81.689 ± 0.002° |
Cell volume | 1865.01 ± 0.15 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 8 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0649 |
Residual factor for significantly intense reflections | 0.0453 |
Weighted residual factors for significantly intense reflections | 0.0986 |
Weighted residual factors for all reflections included in the refinement | 0.1069 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
Diffraction radiation probe | x-ray |
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/4132967.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.