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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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 281634 (current) | 2023-03-05 | cif/ Adding structures of 1568599 via cif-deposit CGI script. |
1568599.cif |
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Users of the data should acknowledge the original authors of the
structural data.