Information card for entry 4033626

Structure parameters

• Formula: C30 H22 N6
• Calculated formula: C30 H22 N6
• SMILES: n1[nH]cc(c1c1ccc(cc1)C)c1nc(ccc1)c1nnc(c(n1)c1ccccc1)c1ccccc1
• Title of publication: Synthesis of 1<i>H</i>-Pyrazol-5-yl-pyridin-2-yl-[1,2,4]triazinyl Soft-Lewis Basic Complexants via Metal and Oxidant Free [3 + 2] Dipolar Cycloaddition of Terminal Ethynyl Pyridines with Tosylhydrazides.
• Authors of publication: Veerakanellore, Giri Babu; Smith, Caris M.; Vasiliu, Monica; Oliver, Allen G.; Dixon, David A.; Carrick, Jesse D.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• a: 9.117 ± 0.01 Å
• b: 10.951 ± 0.013 Å
• c: 13.219 ± 0.015 Å
• α: 82.747 ± 0.016°
• β: 71.248 ± 0.016°
• γ: 74.802 ± 0.014°
• Cell volume: 1205 ± 2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.1649
• Residual factor for significantly intense reflections: 0.0949
• Weighted residual factors for significantly intense reflections: 0.2212
• Weighted residual factors for all reflections included in the refinement: 0.2621
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No