Information card for entry 2233925

Structure parameters

• Chemical name: 3,6-Bis(4-chlorophenyl)-<i>N</i>^1^,<i>N</i>^4^-bis(1-phenylethyl)- 1,2,4,5-tetrazine-1,4-dicarboxamide
• Formula: C32 H28 Cl2 N6 O2
• Calculated formula: C32 H28 Cl2 N6 O2
• SMILES: Clc1ccc(C2N(N=C(N(N=2)C(=O)N[C@H](c2ccccc2)C)c2ccc(Cl)cc2)C(=O)N[C@H](c2ccccc2)C)cc1
• Title of publication: 3,6-Bis(4-chlorophenyl)-<i>N</i>^1^,<i>N</i>^4^-bis(1-phenylethyl)-1,2,4,5-tetrazine-1,4-dicarboxamide
• Authors of publication: Sun, Na-Bo; Ni, Jia-Bin; Rao, Guo-Wu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 3
• Pages of publication: o598 - o599
• a: 9.715 ± 0.002 Å
• b: 14.725 ± 0.003 Å
• c: 21.159 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3026.9 ± 1.1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• 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: 0.0793
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.085
• Weighted residual factors for all reflections included in the refinement: 0.099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes