Information card for entry 2205914

Structure parameters

• Chemical name: Diphenyl 3,6-bis(4-chlorophenyl)-1,2-dihydro-1,2,4,5-tetrazine-1,2-dicarboxylate
• Formula: C28 H18 Cl2 N4 O4
• Calculated formula: C28 H18 Cl2 N4 O4
• SMILES: Clc1ccc(cc1)C1N(N(C(=NN=1)c1ccc(Cl)cc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1
• Title of publication: Diphenyl 3,6-bis(4-chlorophenyl)-1,2-dihydro-1,2,4,5-tetrazine-1,2-dicarboxylate
• Authors of publication: Guang-Xiang Zhong; Lu-Ping Lv; Guo-Wu Rao; Weixiao Hu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 6
• Pages of publication: o1552 - o1553
• a: 9.357 ± 0.004 Å
• b: 12.439 ± 0.002 Å
• c: 13.103 ± 0.003 Å
• α: 116.8 ± 0.017°
• β: 108.38 ± 0.02°
• γ: 80.91 ± 0.02°
• Cell volume: 1291.6 ± 0.7 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0978
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0867
• Weighted residual factors for all reflections included in the refinement: 0.107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No