Information card for entry 2217777

Structure parameters

• Common name: [1,4-dihydro-1,2,4,5-tetrazine]
• Chemical name: 3,6-Diacetyl-1,4-diphenyl-1,4-dihydro-1,2,4,5-tetrazine
• Formula: C18 H16 N4 O2
• Calculated formula: C18 H16 N4 O2
• SMILES: C1(C(=O)C)N(c2ccccc2)N=C(C(=O)C)N(c2ccccc2)N=1
• Title of publication: 3,6-Diacetyl-1,4-diphenyl-1,4-dihydro-1,2,4,5-tetrazine
• Authors of publication: Al-Noaimi, Mousa; Haddad, Salim F.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 3
• Pages of publication: o551
• a: 11.7853 ± 0.0006 Å
• b: 14.7217 ± 0.0007 Å
• c: 9.5113 ± 0.0004 Å
• α: 90°
• β: 92.35 ± 0.001°
• γ: 90°
• Cell volume: 1648.82 ± 0.13 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0643
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.1071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes