Information card for entry 2023578

Structure parameters

• Chemical name: (6-Phenyl-1,2,4,5-tetrazin-3-yl)methanol
• Formula: C9 H8 N4 O
• Calculated formula: C9 H8 N4 O
• 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: 11.8719 ± 0.0003 Å
• b: 8.4682 ± 0.0002 Å
• c: 17.2987 ± 0.0005 Å
• α: 90°
• β: 92.709 ± 0.002°
• γ: 90°
• Cell volume: 1737.16 ± 0.08 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.042
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.0618
• Weighted residual factors for all reflections included in the refinement: 0.0659
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0658
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No