Information card for entry 1551771

Structure parameters

• Formula: C10 H9 Br N4 O
• Calculated formula: C10 H9 Br N4 O
• SMILES: BrC1=NN(C(=NC1=O)N)Cc1ccccc1
• Title of publication: Crystal Structure of 3-Amino-2-benzyl-6-bromo-1,2,4-triazin-5(2H)-one
• Authors of publication: HWANG, Long-Chih; SU, Yu-Chih; WANG, Tzu-Pin; LIU, Li-Teh; LEE, Gene-Hsiang
• Journal of publication: X-ray Structure Analysis Online
• Year of publication: 2010
• Journal volume: 26
• Pages of publication: 61
• a: 12.3645 ± 0.0001 Å
• b: 6.9011 ± 0.0001 Å
• c: 14.0685 ± 0.0002 Å
• α: 90°
• β: 111.947 ± 0.001°
• γ: 90°
• Cell volume: 1113.45 ± 0.03 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• 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: 0.039
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.0701
• Weighted residual factors for all reflections included in the refinement: 0.0753
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No