Information card for entry 4030381

Structure parameters

• Formula: C15 H16 Br N5
• Calculated formula: C15 H16 Br N5
• SMILES: [Br-].n1([n+](c(nc1N)N)Cc1ccccc1)c1ccccc1
• Title of publication: Reactivity of C-Amino-1,2,4-triazoles toward Electrophiles: A Combined Computational and Experimental Study of Alkylation by Halogen Alkanes.
• Authors of publication: Chernyshev, Victor M.; Vlasova, Anna G.; Astakhov, Alexander V.; Shishkina, Svitlana V.; Shishkin, Oleg V.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 80
• Journal issue: 1
• Pages of publication: 375
• a: 10.8441 ± 0.0005 Å
• b: 15.1145 ± 0.0006 Å
• c: 18.7318 ± 0.0008 Å
• α: 90°
• β: 94.449 ± 0.001°
• γ: 90°
• Cell volume: 3060.9 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0441
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0686
• Weighted residual factors for all reflections included in the refinement: 0.0739
• 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