Information card for entry 4037275

Structure parameters

• Formula: C22 H22 N6
• Calculated formula: C22 H22 N6
• SMILES: c1ccccc1Cn1c2c(CCCCc3c2n(Cc2ccccc2)nn3)nn1
• Title of publication: Cu(II)-Catalyzed Oxidative Formation of 5,5'-Bistriazoles.
• Authors of publication: Brassard, Christopher J.; Zhang, Xiaoguang; Brewer, Christopher R.; Liu, Peiye; Clark, Ronald J.; Zhu, Lei
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 24
• Pages of publication: 12091 - 12105
• a: 9.077 ± 0.004 Å
• b: 10.503 ± 0.004 Å
• c: 11.236 ± 0.004 Å
• α: 71.951 ± 0.005°
• β: 88.879 ± 0.004°
• γ: 67.801 ± 0.004°
• Cell volume: 937.2 ± 0.6 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0442
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0864
• Weighted residual factors for all reflections included in the refinement: 0.0914
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No