Information card for entry 2206923

Structure parameters

• Chemical name: 3,6-Bis(p-chlorophenyl)-1,4-bis(p-tolylsulfonyl)-1,4-dihydro-1,2,4,5-tetrazine
• Formula: C28 H22 Cl2 N4 O4 S2
• Calculated formula: C28 H22 Cl2 N4 O4 S2
• SMILES: Clc1ccc(cc1)c1nn(c(nn1S(=O)(=O)c1ccc(cc1)C)c1ccc(cc1)Cl)S(=O)(=O)c1ccc(cc1)C
• Title of publication: 3,6-Bis(<i>p</i>-chlorophenyl)-1,4-bis(<i>p</i>-tolylsulfonyl)-1,4-dihydro-1,2,4,5-tetrazine
• Authors of publication: Wei-Xiao Hu; Lu-Ping Lv; Feng Xu; Hai-Bo Shi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 10
• Pages of publication: o3152 - o3153
• a: 19.313 ± 0.008 Å
• b: 7.007 ± 0.004 Å
• c: 20.998 ± 0.004 Å
• α: 90 ± 0.03°
• β: 107.5 ± 0.02°
• γ: 90 ± 0.05°
• Cell volume: 2710 ± 2 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0577
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0938
• Weighted residual factors for all reflections included in the refinement: 0.105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes