Information card for entry 4030380

Structure parameters

• Formula: C9 H12 I N5
• Calculated formula: C9 H12 I N5
• SMILES: [I-].n1(nc([n+](c1N)C)N)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: 7.1439 ± 0.0008 Å
• b: 13.6155 ± 0.0016 Å
• c: 11.9858 ± 0.0014 Å
• α: 90°
• β: 105.574 ± 0.002°
• γ: 90°
• Cell volume: 1123 ± 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0247
• Residual factor for significantly intense reflections: 0.024
• Weighted residual factors for significantly intense reflections: 0.0604
• Weighted residual factors for all reflections included in the refinement: 0.061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No