Information card for entry 1100686

Structure parameters

• Formula: C3 H4 N4
• Calculated formula: C3 H4 N4
• SMILES: n1nccnc1N
• Title of publication: Crystal Structure of 3-Amino-1,2,4-triazine
• Authors of publication: Hwang, Long-Chih; Wu, Rang-Rong; Jane, Shin-Yi; Lee, Gene-Hsiang
• Journal of publication: Analytical Sciences: X-ray Structure Analysis Online
• Year of publication: 2003
• Journal volume: 19
• Pages of publication: x73 - x74
• a: 5.2095 ± 0.0001 Å
• b: 14.1845 ± 0.0005 Å
• c: 6.0638 ± 0.0002 Å
• α: 90°
• β: 101.545 ± 0.002°
• γ: 90°
• Cell volume: 439.01 ± 0.02 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 3
• 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: 0.0716
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for all reflections: 0.1228
• Weighted residual factors for significantly intense reflections: 0.1124
• Goodness-of-fit parameter for all reflections: 1.01
• Goodness-of-fit parameter for significantly intense reflections: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No