Information card for entry 2227184

Structure parameters

• Chemical name: 1-Benzoyl-3,6-diphenyl-1,4-dihydro-1,2,4,5-tetrazine
• Formula: C21 H16 N4 O
• Calculated formula: C21 H16 N4 O
• SMILES: O=C(N1N=C(NN=C1c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: 1-Benzoyl-3,6-diphenyl-1,4-dihydro-1,2,4,5-tetrazine
• Authors of publication: Xu, Feng; Yang, Zhen-Zhen; Chen, Xiao-Fang; Zheng, Wen-Xiu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 10
• Pages of publication: o2664
• a: 7.11 ± 0.0019 Å
• b: 12.115 ± 0.003 Å
• c: 19.884 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1712.8 ± 0.8 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0366
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0827
• Weighted residual factors for all reflections included in the refinement: 0.0845
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes