Information card for entry 2210840

Structure parameters

• Chemical name: 6-(4-Chlorobenzyl)-3-phenyl-1,2,4,5-tetrazine
• Formula: C15 H11 Cl N4
• Calculated formula: C15 H11 Cl N4
• SMILES: Clc1ccc(Cc2nnc(nn2)c2ccccc2)cc1
• Title of publication: 6-(4-Chlorobenzyl)-3-phenyl-1,2,4,5-tetrazine
• Authors of publication: Feng Xu; Wei-Xiao Hu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: o4636 - o4637
• a: 6.246 ± 0.002 Å
• b: 16.671 ± 0.006 Å
• c: 14.173 ± 0.004 Å
• α: 90°
• β: 112.661 ± 0.012°
• γ: 90°
• Cell volume: 1361.9 ± 0.8 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: 0.119
• Residual factor for significantly intense reflections: 0.077
• Weighted residual factors for significantly intense reflections: 0.201
• Weighted residual factors for all reflections included in the refinement: 0.233
• Goodness-of-fit parameter for all reflections included in the refinement: 0.956
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes