Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1566691
Preview
Coordinates | 1566691.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | BODIPY-DACO |
---|---|
Chemical name | 10-((2-acetamidocyclohexyl)iminio)-5,5-difluoro-5H,10H-dipyrrolo[1,2-c:2',1'-f][1,3,2]diazaborinin-5-uide |
Formula | C17 H21 B F2 N4 O |
Calculated formula | C17 H21 B F2 N4 O |
Title of publication | A molecular recognition platform for the simultaneous sensing of diverse chemical weapons |
Authors of publication | Zeng, Lintao; Chen, Tianhong; Zhu, Beitong; Koo, Seyoung; Tang, Yonghe; Lin, Weiying; James, Tony D.; Kim, Jong Seung |
Journal of publication | Chemical Science |
Year of publication | 2022 |
a | 8.9883 ± 0.0016 Å |
b | 11.1112 ± 0.0016 Å |
c | 17.485 ± 0.003 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1746.2 ± 0.5 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 6 |
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 | 0.0948 |
Residual factor for significantly intense reflections | 0.0455 |
Weighted residual factors for significantly intense reflections | 0.0864 |
Weighted residual factors for all reflections included in the refinement | 0.1166 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
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/1566691.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.