Information card for entry 2227358

Structure parameters

• Chemical name: 1-[3-(4-Chlorophenyl)-6-methyl-1,6-dihydro-1,2,4,5-tetrazin-1-yl]ethanone
• Formula: C11 H11 Cl N4 O
• Calculated formula: C11 H11 Cl N4 O
• SMILES: Clc1ccc(cc1)C1=NN(C(N=N1)C)C(=O)C
• Title of publication: 1-[3-(4-Chlorophenyl)-6-methyl-1,6-dihydro-1,2,4,5-tetrazin-1-yl]ethanone
• Authors of publication: Xu, Feng; Yang, Zhenzhen; Jiang, Junrong; Shi, Lei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 10
• Pages of publication: o2651
• a: 15.165 ± 0.003 Å
• b: 8.0452 ± 0.0015 Å
• c: 19.349 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2360.7 ± 0.8 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0523
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1478
• Weighted residual factors for all reflections included in the refinement: 0.1515
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes