Information card for entry 2239953

Structure parameters

• Chemical name: 4-Amino-1-benzyl-1,2,4-triazolin-5-one
• Formula: C9 H10 N4 O
• Calculated formula: C9 H10 N4 O
• SMILES: O=C1N(N=CN1N)Cc1ccccc1
• Title of publication: Crystal structure of 4-amino-1-benzyl-1,2,4-triazolin-5-one
• Authors of publication: Laus, Gerhard; Kahlenberg, Volker; Schottenberger, Herwig
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 10
• Pages of publication: o1083 - o1084
• a: 18.0861 ± 0.0008 Å
• b: 4.169 ± 0.0002 Å
• c: 12.3694 ± 0.0006 Å
• α: 90°
• β: 104.003 ± 0.005°
• γ: 90°
• Cell volume: 904.95 ± 0.08 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0381
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0879
• Weighted residual factors for all reflections included in the refinement: 0.092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes