Information card for entry 2010138

Structure parameters

• Chemical name: 6-bromo-1,4-dihydro-1,4-di(o-tolyl)-1,2,4,5-tetrazin-3(2H)one
• Formula: C16 H15 Br N4 O
• Calculated formula: C16 H15 Br N4 O
• 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: 8.217 ± 0.003 Å
• b: 8.477 ± 0.005 Å
• c: 12.045 ± 0.003 Å
• α: 99.16 ± 0.03°
• β: 104.23 ± 0.02°
• γ: 95.41 ± 0.05°
• Cell volume: 795 ± 0.6 ų
• Cell temperature: 298 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.026
• Goodness-of-fit parameter for significantly intense reflections: 1.77
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No