Information card for entry 1556059

Structure parameters

• Formula: C26 H22 N4
• Calculated formula: C26 H22 N4
• SMILES: c1ccccc1c1cc2c(c3ccc(cc3)C)nnn2c(Cc2ccc(cc2)C)n1
• Title of publication: Copper-Catalyzed Sulfonyl Azide-Alkyne Cycloaddition Reactions: Simultaneous Generation and Trapping of Copper-Triazoles and -Ketenimines for the Synthesis of Triazolopyrimidines.
• Authors of publication: Nallagangula, Madhu; Namitharan, Kayambu
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 13
• Pages of publication: 3536 - 3539
• a: 4.8303 ± 0.0006 Å
• b: 9.8898 ± 0.0013 Å
• c: 22.174 ± 0.003 Å
• α: 99.193 ± 0.005°
• β: 94.117 ± 0.005°
• γ: 98.243 ± 0.005°
• Cell volume: 1030 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1509
• Residual factor for significantly intense reflections: 0.0727
• Weighted residual factors for significantly intense reflections: 0.1864
• Weighted residual factors for all reflections included in the refinement: 0.2363
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No