Information card for entry 2209380

Structure parameters

• Chemical name: 3-(4-Chlorophenyl)-6-methyl-1,6-dihydro-1,2,4,5-tetrazine
• Formula: C9 H9 Cl N4
• Calculated formula: C9 H9 Cl N4
• SMILES: Clc1ccc(C2=NNC(N=N2)C)cc1
• Title of publication: 3-(4-Chlorophenyl)-6-methyl-1,6-dihydro-1,2,4,5-tetrazine
• Authors of publication: Feng Xu; Wei-Xiao Hu; Wei Zhou; Chun-Nian Xia
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 7
• Pages of publication: o2875 - o2876
• a: 9.948 ± 0.003 Å
• b: 8.833 ± 0.003 Å
• c: 11.42 ± 0.003 Å
• α: 90°
• β: 102.682 ± 0.004°
• γ: 90°
• Cell volume: 979 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0597
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1103
• Weighted residual factors for all reflections included in the refinement: 0.1174
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes