Information card for entry 2235136

Structure parameters

• Chemical name: <i>N</i>,<i>N</i>'-Bis(2,6-diisopropylphenyl)-3,6-dimethyl-1,2,4,5-tetrazine- 1,4-dicarboxamide
• Formula: C30 H42 N6 O2
• Calculated formula: C30 H42 N6 O2
• SMILES: O=C(N1N=C(N(N=C1C)C(=O)Nc1c(cccc1C(C)C)C(C)C)C)Nc1c(cccc1C(C)C)C(C)C
• Title of publication: <i>N</i>,<i>N</i>'-Bis(2,6-diisopropylphenyl)-3,6-dimethyl-1,2,4,5-tetrazine-1,4-dicarboxamide
• Authors of publication: Sun, Na-Bo; Rao, Guo-Wu; Zhang, Li-Ling
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1621 - o1622
• a: 9.0599 ± 0.0014 Å
• b: 33.203 ± 0.005 Å
• c: 10.8082 ± 0.0017 Å
• α: 90°
• β: 112.013 ± 0.002°
• γ: 90°
• Cell volume: 3014.3 ± 0.8 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0777
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.1405
• Weighted residual factors for all reflections included in the refinement: 0.1536
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes