Information card for entry 4027229

Structure parameters

• Formula: C22 H18 N4 S2
• Calculated formula: C22 H18 N4 S2
• SMILES: s1c(ccc1)/C=N/N(c1ccccc1)C(=N\Nc1ccccc1)/c1sccc1
• Title of publication: Copper(II)-Catalyzed Aerobic Oxidative Synthesis of Substituted 1,2,3- and 1,2,4-Triazoles from Bisarylhydrazones via C-H Functionalization/C-C/N-N/C-N Bonds Formation
• Authors of publication: Murali Mohan Guru; Tharmalingam Punniyamurthy
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 5063 - 5073
• a: 9.2005 ± 0.0005 Å
• b: 12.503 ± 0.0006 Å
• c: 17.8158 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2049.42 ± 0.18 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1198
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.0884
• Weighted residual factors for all reflections included in the refinement: 0.1069
• Goodness-of-fit parameter for all reflections included in the refinement: 0.979
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No