Information card for entry 2023579

Structure parameters

• Chemical name: 3-(Bromomethyl)-6-phenyl-1,2,4,5-tetrazine
• Formula: C9 H7 Br N4
• Calculated formula: C9 H7 Br N4
• Title of publication: Crystal structures of products from the BBr₃-promoted de-methyl-ation of 3-(meth-oxymeth-yl)-6-phenyl-1,2,4,5-tetra-zine.
• Authors of publication: Voss, Jona; Lamm, Jan-Hendrik
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2026
• Journal volume: 82
• Journal issue: Pt 10
• Pages of publication: 1221 - 1225
• a: 5.2376 ± 0.0004 Å
• b: 7.5069 ± 0.0006 Å
• c: 12.0638 ± 0.0008 Å
• α: 89.632 ± 0.006°
• β: 80.517 ± 0.006°
• γ: 79.451 ± 0.007°
• Cell volume: 459.8 ± 0.06 ų
• Cell temperature: 99.99 ± 0.1 K
• Ambient diffraction temperature: 99.99 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.045
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0566
• Weighted residual factors for all reflections included in the refinement: 0.061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0317
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No