Information card for entry 2205393

Structure parameters

• Chemical name: 3,6-Diphenyl-1,4-bis(tolyl-4-sulfonyl)-1,4-dihydro-1,2,4,5-tetrazine
• Formula: C28 H24 N4 O4 S2
• Calculated formula: C28 H24 N4 O4 S2
• SMILES: S(=O)(=O)(N1N=C(N(S(=O)(=O)c2ccc(cc2)C)N=C1c1ccccc1)c1ccccc1)c1ccc(cc1)C
• Title of publication: 3,6-Diphenyl-1,4-bis(<i>p</i>-tolylsulfonyl)-1,4-dihydro-1,2,4,5-tetrazine
• Authors of publication: Luping Lv; Weixiao Hu; Hai-Bo Shi; Guo-Wu Rao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 4
• Pages of publication: o1026 - o1027
• a: 10.801 ± 0.0017 Å
• b: 14.279 ± 0.004 Å
• c: 18.074 ± 0.003 Å
• α: 90°
• β: 103.23 ± 0.013°
• γ: 90°
• Cell volume: 2713.5 ± 1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0881
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0979
• Weighted residual factors for all reflections included in the refinement: 0.1182
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71065 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes