Information card for entry 2240046

Structure parameters

• Chemical name: 3,6-bis(2-Chlorophenyl)-1,2,4,5-tetrazine
• Formula: C14 H8 Cl2 N4
• Calculated formula: C14 H8 Cl2 N4
• SMILES: c1(nnc(c2c(cccc2)Cl)nn1)c1c(cccc1)Cl
• Title of publication: Crystal structure of 3,6-bis(2-chlorophenyl)-1,2,4,5-tetrazine: the acaricide clofentezine
• Authors of publication: Kang, Gihaeng; Cho, Seonghwa; Lee, Sangjin; Kim, Tae Ho
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 10
• Pages of publication: o1135
• a: 3.8199 ± 0.0004 Å
• b: 14.0706 ± 0.0016 Å
• c: 12.1066 ± 0.0015 Å
• α: 90°
• β: 97.715 ± 0.003°
• γ: 90°
• Cell volume: 644.82 ± 0.13 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: 0.0457
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0912
• Weighted residual factors for all reflections included in the refinement: 0.0955
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes