Information card for entry 2240824

Structure parameters

• Chemical name: 6-Methyl-4-[(<i>E</i>)-(pyridin-3-ylmethylidene)amino]-4,5-dihydro-1,2,4-triazin-3(2<i>H</i>)-one
• Formula: C10 H11 N5 O
• Calculated formula: C10 H11 N5 O
• SMILES: O=C1N(/N=C/c2cccnc2)CC(=NN1)C
• Title of publication: Crystal structure of pymetrozine
• Authors of publication: Jeon, Youngeun; Kim, Jineun; Kang, Gihaeng; Kim, Tae Ho
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 7
• Pages of publication: o461 - o462
• a: 8.0803 ± 0.0002 Å
• b: 23.7497 ± 0.0006 Å
• c: 10.7846 ± 0.0003 Å
• α: 90°
• β: 98.962 ± 0.001°
• γ: 90°
• Cell volume: 2044.35 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0567
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.0986
• Weighted residual factors for all reflections included in the refinement: 0.1068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes