Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1568599
Preview
Coordinates | 1568599.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C12 H9 N5 |
---|---|
Calculated formula | C12 H9 N5 |
Title of publication | 3-(5-Phenyl-2H-tetrazol-2-yl)pyridine |
Authors of publication | Ershov, Ivan S.; Esikov, Kirill A.; Nesterova, Olga M.; Skryl’nikova, Mariya A.; Khramchikhin, Andrey V.; Shmaneva, Nadezda T.; Chernov, Ivan S.; Chernova, Ekaterina N.; Puzyk, Aleksandra M.; Sivtsov, Eugene V.; Pavlyukova, Yuliya N.; Trifonov, Rostislav E.; Ostrovskii, Vladimir A. |
Journal of publication | Molbank |
Year of publication | 2023 |
Journal volume | 2023 |
Journal issue | 1 |
Pages of publication | M1598 |
a | 20.845 ± 0.0009 Å |
b | 4.6353 ± 0.0002 Å |
c | 22.7163 ± 0.0011 Å |
α | 90° |
β | 107.329 ± 0.005° |
γ | 90° |
Cell volume | 2095.29 ± 0.17 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 3 |
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 | 0.0433 |
Residual factor for significantly intense reflections | 0.0386 |
Weighted residual factors for significantly intense reflections | 0.0966 |
Weighted residual factors for all reflections included in the refinement | 0.0996 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
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/1568599.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.