Information card for entry 4516078

Structure parameters

• Formula: C10 H12 N4
• Calculated formula: C10 H12 N4
• SMILES: n1c([nH]nc1c1ccccc1)N(C)C
• Title of publication: 3-Dialkylamino-1,2,4-triazoles via Zn^II-Catalyzed Acyl Hydrazide-Dialkylcyanamide Coupling.
• Authors of publication: Yunusova, Sevilya N.; Bolotin, Dmitrii S.; Suslonov, Vitalii V.; Vovk, Mikhail A.; Tolstoy, Peter M.; Kukushkin, Vadim Yu
• Journal of publication: ACS omega
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 7
• Pages of publication: 7224 - 7234
• a: 8.4665 ± 0.0006 Å
• b: 10.312 ± 0.0007 Å
• c: 11.9037 ± 0.0006 Å
• α: 100.24 ± 0.005°
• β: 103.121 ± 0.005°
• γ: 103.246 ± 0.006°
• Cell volume: 955.83 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0865
• Residual factor for significantly intense reflections: 0.0675
• Weighted residual factors for significantly intense reflections: 0.1599
• Weighted residual factors for all reflections included in the refinement: 0.1709
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No