Information card for entry 1559126

Structure parameters

• Common name: 3,3'-Dimethyl-5,5'-diphenyl-4,4'-bi-4H-1,2,4-triazole
• Formula: C18 H16 N6
• Calculated formula: C18 N6
• SMILES: n1(n2c(nnc2c2ccccc2)C)c(nnc1c1ccccc1)C
• Title of publication: Synthesis and X-Ray Structure of 3,3'-Dimethyl-5,5'-diphenyl-4,4'-bi-4H-1,2,4-triazole
• Authors of publication: Carlsen, Per H. J.; Iversen, Erik H.; Samuelsen, Emil J.; Helgesson, Goran; Jagner, Susan
• Journal of publication: Acta Chemica Scandinavica
• Year of publication: 1992
• Journal volume: 46
• Pages of publication: 200 - 204
• a: 9.072 ± 0.006 Å
• b: 11.393 ± 0.012 Å
• c: 15.698 ± 0.003 Å
• α: 90°
• β: 96.6 ± 0.03°
• γ: 90°
• Cell volume: 1612 ± 2 ų
• Ambient diffraction temperature: 123 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 significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No