Information card for entry 1568599

Structure parameters

• Formula: C12 H9 N5
• Calculated formula: C12 H9 N5
• SMILES: n1cc(n2nnc(n2)c2ccccc2)ccc1
• 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 ų
• 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