Information card for entry 2206328

Structure parameters

• Chemical name: Dipropyl 3,6-bis(4-chlorophenyl)-1,2-dihydro-1,2,4,5-tetrazine-1,2-dicarboxylate
• Formula: C22 H22 Cl2 N4 O4
• Calculated formula: C22 H22 Cl2 N4 O4
• SMILES: C(CC)OC(=O)N1N(C(c2ccc(Cl)cc2)=NN=C1c1ccc(Cl)cc1)C(=O)OCCC
• Title of publication: Dipropyl 3,6-bis(4-chlorophenyl)-1,2-dihydro-1,2,4,5-tetrazine-1,2-dicarboxylate
• Authors of publication: Guo-Wu Rao; Wei-Xiao Hu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 7
• Pages of publication: o2102 - o2103
• a: 25.824 ± 0.013 Å
• b: 13.962 ± 0.003 Å
• c: 15.861 ± 0.004 Å
• α: 90°
• β: 124.93 ± 0.04°
• γ: 90°
• Cell volume: 4689 ± 4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• 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: 0.076
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.115
• Weighted residual factors for all reflections included in the refinement: 0.134
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes