Information card for entry 1557982

Structure parameters

• Common name: 4-Methy1-3,5-dipheny1-4H-1,2,4-triazole
• Formula: C15 H13 N3
• Calculated formula: C15 N3
• SMILES: Cn1c(c2ccccc2)nnc1c1ccccc1
• Title of publication: Transition States in the Crystalline Phase? Thermal Rearrangements of Solid 4H-1,2,4-Triazoles
• Authors of publication: Carlsen, Per H. J.; Jorgensen, Kare B.; Gautun, Odd Reidar; Jagner, Susan; Hakansson, Mikael
• Journal of publication: Acta Chemica Scandinavica
• Year of publication: 1995
• Journal volume: 49
• Pages of publication: 676 - 682
• a: 11.345 ± 0.005 Å
• b: 26.057 ± 0.002 Å
• c: 4.057 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1199.3 ± 0.8 ų
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 3
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No