Information card for entry 2206938

Structure parameters

• Chemical name: 3,6-Bis(4-chlorophenyl)-1-isobutyryl-1,4-dihydro-1,2,4,5-tetrazine
• Formula: C18 H16 Cl2 N4 O
• Calculated formula: C18 H16 Cl2 N4 O
• SMILES: C(C)(C)C(=O)N1N=C(NN=C1c1ccc(Cl)cc1)c1ccc(Cl)cc1
• Title of publication: 3,6-Bis(4-chlorophenyl)-1-isobutyryl-1,4-dihydro-1,2,4,5-tetrazine
• Authors of publication: Guo-Wu Rao; Wei-Xiao Hu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 10
• Pages of publication: o3276 - o3277
• a: 7.268 ± 0.004 Å
• b: 11.813 ± 0.001 Å
• c: 21.282 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1827.2 ± 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: 0.1658
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0879
• Weighted residual factors for all reflections included in the refinement: 0.1215
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes