Information card for entry 1551599

Structure parameters

• Formula: C10 H9 Br N4 O
• Calculated formula: C10 H9 Br N4 O
• Title of publication: Packing of Two Independent Molecules: 3-Amino-2-benzyl-6-bromo-1,2,4-triazin-5(2<i>H</i>)-one
• Authors of publication: HWANG, Long-Chih; CHUANG, Chung-Lin; SU, Chun-Wei; LEE, Gene-Hsiang
• Journal of publication: X-ray Structure Analysis Online
• Year of publication: 2016
• Journal volume: 32
• Journal issue: 0
• Pages of publication: 33
• a: 23.6829 ± 0.0013 Å
• b: 7.5558 ± 0.0004 Å
• c: 24.1777 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4326.4 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1003
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1161
• Weighted residual factors for all reflections included in the refinement: 0.1348
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No