Information card for entry 2225058

Structure parameters

• Chemical name: 6-Methyl-N-(2-methylphenyl)-3-phenyl-1,6-dihydro-1,2,4,5-tetrazine-1-carboxamide
• Formula: C17 H17 N5 O
• Calculated formula: C17 H16 N5 O
• SMILES: O=C(N1N=C(N=NC1C)c1ccccc1)Nc1ccccc1C
• Title of publication: 6-Methyl-<i>N</i>-(2-methylphenyl)-3-phenyl-1,6-dihydro-1,2,4,5-tetrazine-1-carboxamide. Corrigendum
• Authors of publication: Xu, Feng; Hu, Weixiao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 2
• Pages of publication: e15
• a: 13.941 ± 0.006 Å
• b: 5.675 ± 0.002 Å
• c: 20.614 ± 0.008 Å
• α: 90°
• β: 102.055 ± 0.006°
• γ: 90°
• Cell volume: 1594.9 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0969
• Residual factor for significantly intense reflections: 0.064
• Weighted residual factors for significantly intense reflections: 0.1533
• Weighted residual factors for all reflections included in the refinement: 0.17
• Goodness-of-fit parameter for all reflections included in the refinement: 0.906
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No