Information card for entry 2241527

Structure parameters

• Chemical name: 6-[6-(Pyridin-2-yl)-1,2,4,5-tetrazin-3-yl]pyridin-3-amine monohydrate
• Formula: C12 H11 N7 O
• Calculated formula: C12 H11 N7 O
• SMILES: c1(ccc(c2nnc(c3ccccn3)nn2)nc1)N.O
• Title of publication: 6-[6-(Pyridin-2-yl)-1,2,4,5-tetrazin-3-yl]pyridin-3-amine monohydrate
• Authors of publication: Broichhagen, Johannes; Klingl, Yvonne E.; Trauner, Dirk; Mayer, Peter
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 2
• Pages of publication: 238 - 240
• a: 7.5488 ± 0.0004 Å
• b: 21.4944 ± 0.0014 Å
• c: 7.8936 ± 0.0005 Å
• α: 90°
• β: 111.717 ± 0.0019°
• γ: 90°
• Cell volume: 1189.88 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0527
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0931
• Weighted residual factors for all reflections included in the refinement: 0.1005
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes