Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7123499
Preview
Coordinates | 7123499.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C45 H31 F3 N2 O3 S |
---|---|
Calculated formula | C45 H31 F3 N2 O3 S |
Title of publication | Orchestrated catalytic double rollover annulation: Rapid access to N-enriched cationic and neutral PAHs |
Authors of publication | Karak, Pirudhan; Dutta, Champak; Dutta, Tanoy; Koner, Apurba Lal; Choudhury, Joyanta |
Journal of publication | Chemical Communications |
Year of publication | 2019 |
a | 10.6172 ± 0.0005 Å |
b | 12.7911 ± 0.0007 Å |
c | 14.6372 ± 0.0007 Å |
α | 102.793 ± 0.004° |
β | 106.868 ± 0.003° |
γ | 96.17 ± 0.004° |
Cell volume | 1823.39 ± 0.17 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 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 | 0.1744 |
Residual factor for significantly intense reflections | 0.1189 |
Weighted residual factors for significantly intense reflections | 0.3443 |
Weighted residual factors for all reflections included in the refinement | 0.4055 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.337 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
215334 (current) | 2019-05-21 | cif/ Adding structures of 7123498, 7123499, 7123500, 7123501, 7123502 via cif-deposit CGI script. |
7123499.cif |
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.