Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7157125
Preview
Coordinates | 7157125.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C10 H9 F2 N3 O |
---|---|
Calculated formula | C10 H9 F2 N3 O |
Title of publication | Synthesis of 3-(tri/difluoromethyl)-1H-1,2,4-triazol-5(4H)-ones via the cyclization of hydrazinecarboxamides with tri/difluoroacetic anhydride. |
Authors of publication | You, Yi; Chen, Yueji; You, Chenhui; Wang, Junwen; Weng, Zhiqiang |
Journal of publication | Organic & biomolecular chemistry |
Year of publication | 2019 |
Journal volume | 17 |
Journal issue | 42 |
Pages of publication | 9343 - 9347 |
a | 15.8495 ± 0.0017 Å |
b | 10.2381 ± 0.0011 Å |
c | 13.1866 ± 0.0015 Å |
α | 90° |
β | 104.544 ± 0.012° |
γ | 90° |
Cell volume | 2071.2 ± 0.4 Å3 |
Cell temperature | 295.54 ± 0.1 K |
Ambient diffraction temperature | 295.54 ± 0.1 K |
Number of distinct elements | 5 |
Space group number | 15 |
Hermann-Mauguin space group symbol | I 1 2/a 1 |
Hall space group symbol | -I 2ya |
Residual factor for all reflections | 0.0547 |
Residual factor for significantly intense reflections | 0.0381 |
Weighted residual factors for significantly intense reflections | 0.0988 |
Weighted residual factors for all reflections included in the refinement | 0.1081 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
Diffraction radiation probe | x-ray |
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/7157125.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.