Information card for entry 4036013

Structure parameters

• Formula: C14 H16 N6
• Calculated formula: C14 H16 N6
• SMILES: n1cn2nc(nc2nc1N(CC)CC)c1ccccc1
• Title of publication: Copper-Catalyzed Tandem Reactions of 2-Amine-[1,3,5]triazines with Nitriles.
• Authors of publication: Zhang, Li-Yu; Zhang, Chen; Wang, Tao; Shi, Yu-Long; Ban, Meng-Tao; Cui, Dong-Mei
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 2
• Pages of publication: 536 - 543
• a: 11.6358 ± 0.0011 Å
• b: 15.0363 ± 0.0015 Å
• c: 7.9048 ± 0.0007 Å
• α: 90°
• β: 99.872 ± 0.009°
• γ: 90°
• Cell volume: 1362.5 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 3
• 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: 0.0674
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1046
• Weighted residual factors for all reflections included in the refinement: 0.1214
• 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