Information card for entry 4027231

Structure parameters

• Formula: C12 H8 Cl2 N2
• Calculated formula: C12 H8 Cl2 N2
• SMILES: c1c(ccc(c1)Cl)/N=N/c1ccc(cc1)Cl
• 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: 9.8369 ± 0.0015 Å
• b: 4.7221 ± 0.0008 Å
• c: 11.647 ± 0.0018 Å
• α: 90°
• β: 91.268 ± 0.01°
• γ: 90°
• Cell volume: 540.88 ± 0.15 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• 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: 0.0381
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0864
• Weighted residual factors for all reflections included in the refinement: 0.0887
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No