Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4519355
Preview
Coordinates | 4519355.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C11 H18 N6 O2 |
---|---|
Calculated formula | C11 H18 N6 O2 |
Title of publication | Selective Synthesis of Azoloyl <i>NH</i>-1,2,3-Triazoles and Azolyl Diazoketones: Experimental and Computational Insights. |
Authors of publication | Shafran, Yuri M.; Hussein, Aqeel A.; Beliaev, Nikolai A.; Shevyrin, Vadim A.; Shityakov, Sergey; Beryozkina, Tetyana V.; Bakulev, Vasiliy A. |
Journal of publication | ACS omega |
Year of publication | 2022 |
Journal volume | 7 |
Journal issue | 6 |
Pages of publication | 5008 - 5031 |
a | 16.633 ± 0.004 Å |
b | 6.8163 ± 0.0008 Å |
c | 25.874 ± 0.004 Å |
α | 90° |
β | 90.625 ± 0.017° |
γ | 90° |
Cell volume | 2933.3 ± 0.9 Å3 |
Cell temperature | 295 ± 2 K |
Ambient diffraction temperature | 295 ± 2 K |
Number of distinct elements | 4 |
Space group number | 15 |
Hermann-Mauguin space group symbol | C 1 2/c 1 |
Hall space group symbol | -C 2yc |
Residual factor for all reflections | 0.1699 |
Residual factor for significantly intense reflections | 0.07 |
Weighted residual factors for significantly intense reflections | 0.1607 |
Weighted residual factors for all reflections included in the refinement | 0.2229 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
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/4519355.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.