Information card for entry 2203493

Structure parameters

• Chemical name: 4-Amino-3-p-chlorobenzyl-4,5-dihydro-1,2,4-triazol-5-one
• Formula: C9 H9 Cl N4 O
• Calculated formula: C9 H9 Cl N4 O
• SMILES: O=c1[nH]nc(n1N)Cc1ccc(Cl)cc1
• Title of publication: 4-Amino-3-<i>p</i>-chlorobenzyl-4,5-dihydro-1,2,4-triazol-5-one
• Authors of publication: Burcu Arslan; Canan Kazak; Bahittin Kahveci; Erbil Aǧar; Selami S̨as̨maz
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 4
• Pages of publication: o578 - o579
• a: 7.1316 ± 0.0006 Å
• b: 21.225 ± 0.002 Å
• c: 7.1164 ± 0.0006 Å
• α: 90°
• β: 110.77 ± 0.006°
• γ: 90°
• Cell volume: 1007.19 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0505
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.1101
• Weighted residual factors for all reflections included in the refinement: 0.1154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No