Information card for entry 4516081

Structure parameters

• Formula: C12 H16 N4
• Calculated formula: C12 H16 N4
• SMILES: n1c([nH]nc1Cc1ccc(cc1)C)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: 8.6523 ± 0.0004 Å
• b: 11.7604 ± 0.0007 Å
• c: 12.8395 ± 0.0006 Å
• α: 75.686 ± 0.004°
• β: 82.561 ± 0.004°
• γ: 71.602 ± 0.004°
• Cell volume: 1199.33 ± 0.11 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: 0.0657
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1277
• Weighted residual factors for all reflections included in the refinement: 0.1384
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No