Information card for entry 2242791

Structure parameters

• Chemical name: 3,6-Bis(pyridin-2-yl)-1,4-dihydro-1,2,4,5-tetrazine
• Formula: C12 H10 N6
• Calculated formula: C12 H10 N6
• SMILES: N1NC(=NNC=1c1ncccc1)c1ncccc1
• Title of publication: Crystal structure of 3,6-bis(pyridin-2-yl)-1,4-dihydro-1,2,4,5-tetrazine
• Authors of publication: Wzgarda-Raj, Kinga; Rybarczyk-Pirek, Agnieszka J.; Wojtulewski, Sławomir; Palusiak, Marcin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 1
• Pages of publication: 86 - 88
• a: 5.4603 ± 0.0001 Å
• b: 12.7845 ± 0.0003 Å
• c: 15.6474 ± 0.0004 Å
• α: 90°
• β: 97.281 ± 0.002°
• γ: 90°
• Cell volume: 1083.49 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0419
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.0953
• Goodness-of-fit parameter for all reflections included in the refinement: 1.122
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes