Information card for entry 2206480

Structure parameters

• Chemical name: Propyl 3,6-diphenyl-1,4-dihydro-1,2,4,5-tetrazine-1-carboxylate
• Formula: C18 H18 N4 O2
• Calculated formula: C18 H18 N4 O2
• SMILES: O=C(OCCC)N1N=C(NN=C1c1ccccc1)c1ccccc1
• Title of publication: Propyl 3,6-diphenyl-1,4-dihydro-1,2,4,5-tetrazine-1-carboxylate
• 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: 8
• Pages of publication: o2431 - o2432
• a: 10.212 ± 0.003 Å
• b: 10.051 ± 0.002 Å
• c: 16.611 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1705 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0835
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0895
• Weighted residual factors for all reflections included in the refinement: 0.1055
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes