Information card for entry 2233420

Structure parameters

• Chemical name: 3,6-Dimethyl-<i>N</i>^1^,<i>N</i>^4^-bis(1-phenylethyl)-1,4-dihydro- 1,2,4,5-tetrazine-1,4-dicarboxamide
• Formula: C22 H26 N6 O2
• Calculated formula: C22 H26 N6 O2
• SMILES: C1(C)N(C(=O)N[C@@H](C)c2ccccc2)N=C(C)N(C(=O)N[C@@H](C)c2ccccc2)N=1
• Title of publication: 3,6-Dimethyl-<i>N</i>^1^,<i>N</i>^4^-bis(1-phenylethyl)-1,4-dihydro-1,2,4,5-tetrazine-1,4-dicarboxamide
• Authors of publication: Rao, Guo-Wu; Li, Qi; Lu, Xiao-Jing
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 2
• Pages of publication: o428
• a: 10.4653 ± 0.0015 Å
• b: 8.0606 ± 0.0012 Å
• c: 13.711 ± 0.002 Å
• α: 90°
• β: 108.702 ± 0.001°
• γ: 90°
• Cell volume: 1095.5 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0298
• Residual factor for significantly intense reflections: 0.0278
• Weighted residual factors for significantly intense reflections: 0.0704
• Weighted residual factors for all reflections included in the refinement: 0.0722
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes