Information card for entry 2013846

Structure parameters

• Chemical name: 3,5-bis(2-chlorophenyl)-4-amino-1H-1,2,4-triazole
• Formula: C14 H10 Cl2 N4
• Calculated formula: C14 H10 Cl2 N4
• SMILES: Clc1c(c2nnc(n2N)c2c(Cl)cccc2)cccc1
• Title of publication: Hydrogen-bonding patterns in two structural isomers of 3,6-bis(2-chlorophenyl)-1,4-dihydro-1,2,4,5-tetrazine
• Authors of publication: Zachara, Janusz; Madura, Izabela; Włostowski, Marek
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 1
• Pages of publication: o57 - o59
• a: 12.3382 ± 0.0014 Å
• b: 8.6777 ± 0.0009 Å
• c: 25.968 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2780.3 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0644
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0872
• Weighted residual factors for all reflections included in the refinement: 0.0975
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes