Information card for entry 2013263

Structure parameters

• Chemical name: dipropyl 3,6-diphenyl-1,2-dihydro-s-tetrazine-1,2-dicarbonate
• Formula: C22 H24 N4 O4
• Calculated formula: C22 H24 N4 O4
• SMILES: CCCOC(=O)n1n(C(=O)OCCC)c(nnc1c1ccccc1)c1ccccc1
• Title of publication: Dipropyl 3,6-diphenyl-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 C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 5
• Pages of publication: o281 - o282
• a: 15.655 ± 0.013 Å
• b: 15.655 ± 0.005 Å
• c: 16.869 ± 0.013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4134 ± 5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0592
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.1
• Weighted residual factors for all reflections included in the refinement: 0.1114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes