Information card for entry 2213237

Structure parameters

• Chemical name: 3-(4-Chlorophenyl)-6-(4-methoxybenzyl)-1,2,4,5-tetrazine
• Formula: C16 H13 Cl N4 O
• Calculated formula: C16 H13 Cl N4 O
• SMILES: Clc1ccc(c2nnc(nn2)Cc2ccc(OC)cc2)cc1
• Title of publication: 3-(4-Chlorophenyl)-6-(4-methoxybenzyl)-1,2,4,5-tetrazine
• Authors of publication: Feng Xu; Wei-Xiao Hu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o2397 - o2397
• a: 9.471 ± 0.003 Å
• b: 10.17 ± 0.003 Å
• c: 16.911 ± 0.007 Å
• α: 101.429 ± 0.006°
• β: 97.597 ± 0.006°
• γ: 107.012 ± 0.004°
• Cell volume: 1495 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1411
• Residual factor for significantly intense reflections: 0.0764
• Weighted residual factors for significantly intense reflections: 0.2187
• Weighted residual factors for all reflections included in the refinement: 0.2861
• Goodness-of-fit parameter for all reflections included in the refinement: 0.951
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes