Information card for entry 2010139

Structure parameters

• Chemical name: 3,6-dibromo-1,4-dihydro-1,4-di(p-methoxyphenyl)-1,2,4,5-tetrazine
• Formula: C16 H14 Br2 N4 O2
• Calculated formula: C16 H14 Br2 N4 O2
• SMILES: COc1ccc(cc1)n1nc(Br)n(nc1Br)c1ccc(cc1)OC
• Title of publication: Two heterocyclic 1,2,4,5-tetrazines
• Authors of publication: Ueng, C.-H.; Wang, Y.; Yeh, M.-Y.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 11
• Pages of publication: 1781 - 1784
• a: 18.975 ± 0.003 Å
• b: 10.327 ± 0.002 Å
• c: 8.569 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1679.1 ± 0.7 ų
• Cell temperature: 298 K
• Number of distinct elements: 5
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.028
• Goodness-of-fit parameter for significantly intense reflections: 2.28
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No